For voltage-gated Ca2+ channel (VGCC), its α2δ subunits are traditionally considered to be auxiliary subunits that regulates VGCC trafficking to the plasma membrane. The antiepileptic, antinociceptive and anxiolytic gabapentin (GBP) has previously been shown to bind the VGCC α2δ subunits with high affinity to disrupt VGCC trafficking. Yet, the interaction between GBP and α2δ still remains poorly understood from a structural point of view. For instance, it is not clear yet what the structural implication is of α2δ-1-bound GBP against VGCC trafficking. With a set of experimental data-driven structural analysis of the VGCC α2δ-1 and its ligand GBP, this article postulates for the first time that: 1), α2δ-1 bound GBP stabilizes the α2δ-1-GBP complex structure; 2), α2δ-1 bound GBP restrains the conformational flexibility of α2δ-1; 3), α2δ-1-bound GBP establishes an electrostatic axis consisting of Q535 (Gln535)-R241 (Arg241)-GBP (gabapentin)-D452 (Asp452), which constitutes an energetically favourable contribution towards the structural stability of the α2δ-1-GBP complex and helps restrains the conformational flexibility and local structural rigidification of α2δ-1; and 4), GBP-induced local conformational inflexibility and structural rigidification of α2δ-1 is one key step in the pharmacological disruption of VGCC trafficking by GBP.

This paper addresses investigation of guided-wave excitation by angle-beam wedge piezoelectric transducers in multi-layered composite plate structure with orthotropic symmetry of the material. The aim of the present study is to determine the capability of such actuators to provide the controlled generation of an acoustic wave of a desirable type with the necessary wavelength, propagation distance and directivity. The studied CFRP panel is considered as homogenous with effective elastic moduli and anisotropic structural damping, whose parameters were determined experimentally. According to the results of dispersion analysis and taking into account the data of wave attenuation in a highly damping CFRP composite, the two types of propagating waves A0 and S0 were considered theoretically and experimentally in the frequency range 10 - 100 kHz. Using the results of a previous study, the structure of the wedge actuator was reconstructed to develop its finite element (FE) model, and a modal analysis was carried out, which revealed the most intense natural vibration modes and their eigenfrequencies within the used frequency range. Both experimental and numerical studies of the generation, propagation, directivity and attenuation of waves in the orthotropic composite panel under study revealed the influence of the angular orientation of the actuator on the formation of wave patterns and allowed to determine the capabilities of the wave's directivity control.

In this paper, the effect of multi-pass friction stir processing on the mechanical properties of AZ91 alloy has been studied. For the numerical investigation, this process has been simulated with the three-dimensional numerical modeling based on the ABAQUS/Explicit. This simulation involves the Johnson-Cook models for defining the material behavior during this intense plastic deformation and investigating the fracture criterion. The tool plunging and stirring phases in the two-pass process has been simulated. To prevent too much distortion of elements during modeling, the Arbitrary Lagrangian-Eulerian technique for automatically re-meshing of distorted elements has been used. The model was calibrated using the experimental results from the previous works. This model can predict the transient temperature distribution and residual stress field during FSP on AZ91. The results show that the maximum temperature in the advancing-side region is more than that in the retreating-side region. In addition, numerical results show that at the end position of the process, the tool during the lift-up leaves the keyhole region in the compressive stress state. The experimental results investigated the effect of multi-pass FSP on the microstructure, microhardness, tensile and creep properties of AZ91 magnesium alloy. The FSP is performed by applying 50% overlapping. The tensile, and creep tests are conducted at several temperatures from 25 to 210 °C. The optical microscopy and scanning electron micrograph (SEM) were used to study the microstructure of the samples after performing multi-pass friction stir processing. The experimental results indicate that on average, the tensile strength, microhardness, and creep strength of the processed samples increased by about 29, 23, and 38 %, respectively compared to the unprocessed ones.

NMR spectral datasets, especially in systems with limited samples, can be difficult to interpret if they contain multiple chemical components (phases, polymorphs, molecules, crystals, glasses, etc…) and the possibility of overlapping resonances. In this paper, we benchmark several blind source separation techniques for analysis of NMR spectral datasets containing negative intensity. For benchmarking purposes, we generated a large synthetic datasbase of quadrupolar solid-state NMR-like spectra that model spin-lattice T1 relaxation or nutation tip/flip angle experiments. Our benchmarking approach focused exclusively on the ability of blind source separation techniques to reproduce the spectra of the underlying pure components. In general, we find that FastICA (Fast Independent Component Analysis), SIMPLISMA (SIMPLe-to-use-Interactive Self-modeling Mixture Analysis), and NNMF (Non-Negative Matrix Factorization) are top-performing techniques. We demonstrate that dataset normalization approaches prior to blind source separation do not considerably improve outcomes. Within the range of noise levels studied, we did not find drastic changes to the ranking of techniques. The accuracy of FastICA and SIMPLISMA degrades quickly if excess (unreal) pure components are predicted. Our results indicate poor performance of SVD (Singular Value Decomposition) methods, and we propose alternative techniques for matrix initialization. The benchmarked techniques are also applied to real solid state NMR datasets. In general, the recommendations from the synthetic datasets agree with the recommendations and results from the real data analysis. The discussion provides some additional recommendations for spectroscopists applying blind source separation to NMR datasets, and for future benchmark studies. Applications of blind source separation to NMR datasets containing negative intensity may be especially useful for understanding complex and disordered systems with limited samples and mixtures of chemical components.

The ever-rising demands for energy dense electrochemical storage systems have been driving interests in beyond Li-ion batteries such as those based on lithium and magnesium metals. These high energy density batteries suffer from several challenges, several of which stem from the flammability/volatility of the electrolytes and/or instability of the electrolyte with either the negative, positive electrode or both. Recently, hydride-based electrolytes have been paving a path towards overcoming these issues. Namely, highly performing solid state electrolytes have been reported and several key challenges in multivalent batteries were overcome. In this review, the classes of hydride-based electrolytes reported for energy dense batteries are discussed. Future perspectives are presented to guide research directions in this field.

The combination of chemical cross-linking and mass spectrometry is currently a progressive technology for deriving structural information of proteins and protein complexes. In addition, chemical cross-linking is a powerful tool for stabilizing macromolecular complexes for single particle cryo-electron microscopy. Broad pallets of cross-linking chemistry, currently available for the majority of cross-linking experiments, still rely on the amine-reactive N-hydroxysuccinimide esters targeting mainly N-termini and lysine side chains. These cross-linkers are divided into two groups: water soluble and water insoluble; and research teams prefer one or another speculating on the benefits of their choice. However, the effect of cross-linker polarity on the outcome of cross-linking reaction has never been studied. Herein, we use both polar (bis(sulfosuccinimidyl) glutarate) and non-polar (disuccinimidyl glutarate) cross-linkers and systematically investigated the impact of cross-linker hydrophobicity on resulting distance constraints, using bovine serum albumin as a model protein.

The calculation of the isobaric heat capacities of the liquid and solid phase of molecules at 298.15 K is presented, applying a universal computer algorithm based on the atom-groups additivity method, using refined atom groups. The atom groups are defined as the molecules' constituting atoms and their immediate neighbourhood. In addition, the hydroxy group of alcohols are further subdivided to take account of the different intermolecular interactions of primary, secondary and tertiary alcohols. The evaluation of the groups' contributions has been carried out by means of a fast Gauss-Seidel fitting calculus using experimental data from literature. Plausibility has been tested immediately after each fitting calculation using a 10-fold cross-validation procedure. For the heat capacity of liquids, the respective goodness of fit of the direct (R2) and the cross-validation calculations (Q2) of 0.998 and 0.9975, and the respective standard deviations of 8.2 and 9.16 J/mol/K, together with a medium absolute percentage deviation (MAPD) of 2.69%, based on the experimental data of 1133 compounds, proves the excellent predictive applicability of the present method. The statistical values for the heat capacity of solids are only slightly inferior: for R2 and Q2, the respective values are 0.9915 and 0.9875, the respective standard deviations are 12.19 and 14.13 J/mol/K and the MAPD is 4.65%, based on 732 solids. The predicted heat capacities for a series of liquid and solid compounds has been directly compared to those received by a complementary method based on the "true" molecular volume [1] and their deviations elucidated.

Fabrics comprised of porous fibers could provide effective passive protection against chemical and biological (CB) threats whilst maintaining high air permeability (breathability). Here, we fabricate hierarchically porous fibers consisting of regenerated silk fibroin (RSF) and activated-carbon (AC) prepared through two fiber spinning techniques in combination with ice-templating – namely cryogenic solution blow spinning (Cryo-SBS) and cryogenic wet-spinning (Cryo-WS). The Cryo-WS RSF fibers had exceptionally small macropores (as low as 0.1 µm) and high specific surface areas (SSAs) of up to 79 m2 g-1. The incorporation of AC could further increase the SSA to 210 m2 g-1 (25 wt. % loading) whilst also increasing adsorption capacity for volatile organic compounds (VOCs).

In this work, magnetic CuFe₂O₄/Ag nanoparticles activated by porous covalent organic frameworks (COF) was fabricated to evaluate the heterogenous reduction of 4-nitrophenol (4-NP). The core-shell CuFe₂O₄/Ag@COF was successfully prepared by polydopamine reduction of silver ions on CuFe₂O₄ nanoparticles, followed by COF layer condensation. With integrating the intrinsic characteristics of the magnetic CuFe₂O₄/Ag core and COF layer, the obtained nanocomposite exhibited features of high specific surface area (464.21 m² g^-1), ordered mesoporous structure, strong environment stability, as well as fast magnetic response. Accordingly, the CuFe₂O₄/Ag@COF catalyst showed good affinity towards 4-NP via π-π stacking interactions and possessed enhanced catalytic activity compared with CuFe₂O₄/Ag and CuFe₂O₄@COF. The pseudo-first-order rate constant of CuFe₂O₄/Ag@COF (0.77 min^-1) is 3 and 5 times higher than CuFe₂O₄/Ag and CuFe₂O₄@COF, respectively. The characteristics of bi-catalytic CuFe₂O₄/Ag and the porous COF shell of CuFe₂O₄/Ag@COF made a contribution to improve the activity of 4-NP reduction. The present work demonstrated a facile strategy to fabricate COF activated nano-catalysts with enhanced performance in the fields of nitrophenolic wastewater treatment.

Direct electron transfer (DET)-type bioelectrocatalysis, which couples electrode reactions and catalytic functions of redox enzymes without any redox mediator, is one of the most intriguing subjects studied over the past decades in the field of bioelectrochemistry. In order to realize the DET-type bioelectrocatalysis and to improve the performance, nanostructures of the electrode surface have to be carefully tuned for each enzyme. In addition, enzymes can also be tuned by protein engineering approach for the DET-type reaction. This review summarizes the resent progresses in this field of the research, while taking into consideration of the importance of nanostructure of electrodes as well as redox enzymes. Described are basic concepts and theoretical aspects of DET-type bioelectrocatalysis, significance of nanostructures as scaffolds for DET-type reactions, protein engineering approached for DET-type reactions, and concepts and facts of bidirectional DET-type reactions, from a cross-disciplinary viewpoint.

In this work, the Ni/Ti/Nb multilayer composite was successfully manufactured by accumulative pack-roll bonding. The microstructure evolution and mechanical properties of the composite during the accumulative roll bonding (ARB) process were investigated by scanning electron microscopy(SEM), energy dispersive spectrometer(EDS), transmission electron microscopy (TEM), micro-hardness and tensile tests. The results showed that after 5 passes of the ARB process, the deformations of layers were relatively uniform, and no large number of interlayer fractures occurred. The microstructures of Ni and Ti were both equiaxed grains with a grain size of 200 nm and 150 nm, respectively, and finer equiaxed grains of the Ni layer were observed at the interface. The laminar structure of Nb layer was observed. The tensile strength and micro-hardness increased significantly as the number of ARB increased. After 5 passes of the ARB process, the tensile strength of the composite reached 792.3 MPa, and the micro-hardness of Ni, Ti, and Nb were increased to 270.2, 307.4, and 243.4 HV, respectively.

Background: The aim of the present investigation was to evaluate the clinical success of horizontal ridge augmentation in the severely atrophic maxilla (Cawood and Howell class IV) using freeze-dried custom made bone harvested from cadaver donors tibial hemiplateau and to analyze the marginal bone level gain prior dental implants placement at 9 months after bone grafting and before prosthetic rehabilitation. Methods: A 52-year-old woman received custom made bone grafts. Patient underwent CT scans 2 weeks prior and 9 months after surgery for graft volume and density analysis. Results: The clinical and radiographic bone observations showed a very low rate of resorption after bone graft and implant placement. Conclusions: The custom-made allograft material was a highly effective modality for restoring the alveolar horizontal ridge, resulting in this way to reduce the need to obtain autogenous bone from a secondary site with predictable procedure. Further studies are needed to investigate its behavior at longer time points.

This paper considers a new approach to the modeling of the vacuum infusion process at the manufacturing three-dimensional composite parts of complex shape. The developed approach and numerical methods are focused on the reliable prediction with the needed accuracy and elimination the unrecoverable defect of composite structure such as the dry spots. The paper presents some experimental results, which demonstrate two cases of dry spots formation in large aircraft composite panels, and analyses the reasons of these defects arising. Our numerical technique is based on the vacuum infusion of the liquid resin into porous preform as the two phase flow, which is described by the phase field equation coupled with the Richards equation describing the fluid motion in unsaturated soils with spatially varied pressure dependant porosity and saturation. This problem statement allowed to correctly reconstruct the resin front motion and formation of inner and outer dry spots depending on its movement. For the rapid detection of preform zones that are suspicious for defect formation two indicators calculated during process simulation are proposed and tested at the numerical experiments. The auxiliary program tool has been developed in MATLAB environment to correctly detect the times of formation, localization and dimensions of the arising dry spots by using the results of the finite element model simulation.

Autogenous demineralized dentin matrix (ADDM), derived from human extracted tooth, is commonly used as a bone-graft substitute to reconstruct alveolar defects when placing dental implants. The purpose of this retrospective study is to examine efficacy of ADDM in terms of surgical complications and marginal bone resorption by analyzing the medical records and radiographs of patients who received ADDM graft from 2008 to 2011 in our institute. Occurrence of complications, marginal bone loss around implants were investigated with regard to the type of defect, location of bone grafting, and types of bone graft techniques. ADDM-based bone grafting was performed on 221 sites in 82 patients and 208 implants were placed afterwards: The percentage of complications after bone grafting was 15.84%, and the implant survival rate was 95.19%. All complications were resolved with conventional treatment except for the 10 cases of osseointegration failure. The average marginal bone loss was 0.31 mm at the last examination after the average follow-up period of 7.2 years. Within the limitation of this study, the results of long-term follow-up are consistent with the short-term results of relevant studies. ADDM can produce promising clinical outcomes when used for alveolar ridge augmentation around implants.

The incorporation of nanomaterials on (bio)sensors based on composite materials has led to important advances in analytical chemistry field due to the extraordinary properties that these materials offer. Nanodiamonds (NDs) are a novel type of material that has raised much attention, as they have the possibility of being produced on large scale by using relatively inexpensive synthetic methodologies. Moreover, NDs present some other interesting features as suitability for fluorescence due to surface functionalization and a proved biocompatibility, which makes them well suited for biomedical applications. In addition, NDs can be modified with metallic nanoparticles (NP), such as silver or gold, in order to combine the special features of both. The aim of this research work is the nanostructuration of novel sensing devices using NDs combined with silver (Ag@NDs) and gold (Au@NDs) nanoparticles. A complete morphological and electrochemical characterization as function of the prepared nanocomposite composition have been performed in order to improve the electroanalytical properties of the developed (bio)sensors.

Molecularly imprinted polymers (MIPs) can often bind target molecules with high selectivity and specificity. When used as MIPs, conductive polymers may have unique binding capabilities; they often contain aromatic rings, which have a great tendency to undergo covalent and hydrogen bonding interactions with similarly structured target (or template) molecules. In this work, an electrochemical method was used to optimize the synthetic self-assembly of poly(aniline-co-metanilic acid) and testosterone, forming testosterone-imprinted polymers (TIPs) on sensing electrodes. The linear sensing range for testosterone ranged from 0.1 to 100 pg/mL, and the limit of detection was as low as ~pM. Random urine samples were collected and diluted 1000 fold to measure testosterone concentration using the above TIP sensors in comparison with a commercial ARCHITECT ci 8200 system. The testosterone concentrations in the tested samples were in the range of 0.33± 0.09 to 9.13±1.33 ng/mL. The mean accuracy of the TIP-coated sensors was 90.3 ±7.0 %.

Chiroptical responses have been an essential tool over the last decades for chemical structural elucidation due to their exceptional sensitivity to geometry and intermolecular interactions. In recent times, there has been an increasing interest for the search of more efficient sensing by the rational design of tailored chiroptical systems. In this Review article, advances on chiroptical systems towards their implementation in sensing applications are summarized. Strategies to generate chiroptical responses are illustrated. Theoretical approaches to assist in the design of these systems are discussed. Development of efficient chiroptical reporters in different states of matter, essential for the implementation in sensing devises, is reviewed. In the last part, remarkable examples of chiroptical sensing applications are highlighted.

There always exist steel cuttings, holes and cracks at the interfaces in the explosive composite plate. Multi-pass friction stir processing (M-FSP) is proposed in this research to optimize the interface microstructure and the interface connection for 1060Al/Q235 explosive composite plate. Results show that the microstructures of 1060Al after M-FSP are fine and uniform owing to the strong stirring effect and recrystallization. Micro-defects formed by the explosive welding can be repaired by the M-FSP. However, M-FSP can also form tunnel defects in the aluminum, especially when the passes are one and two. The melting block and the melting lump in the composite plates are easy to become source of crack. The shear strengths and the bending properties for the 1060Al/Q235 explosive composite plate after M-FSP are the best when the passes are three, with the tool rotation speed of 1200rpm and the forward speed of 60mm/min. The optimized interfaces for the explosive composite plate after M-FSP are mainly by the metallurgical bondings, with a certain thickness and are discontinuous. Therefore, the crack extension stress is the largest and the mechanical properties are the best.

PEBAX-2533/metal salt/Al salt membranes were prepared for mixed olefin/paraffin separation. PEBAX-2533 with 80% ether group and 20% amide group was suggested as the polymer matrix for comparison of separation performance according to the functional group ratio in copolymer PEBAX. In addition, Al salts were used to stabilize metal ions for a long time as additives. High permeance was expected with the proportion of high ether groups since these functional groups provided relatively permeable regions. As a result, the PEBAX-2533 composite membrane showed a selectivity of 5 (propylene/propane) with 10 GPU. However, the permeance of membrane was not unexpectedly improved and the selectivity was reduced. The result was analyzed by SEM, FT-RAMAN and TGA, including FT-IR. The reduction in separation performance was determined by FT-IR. From these results, in order to stabilize the metal ions interacting with the polymer through Al(NO3)3, it was concluded that specific ratio of amide group was needed in PEBAX as polymer matrix.

Extensive experimental and theoretical research over the past several decades has culminated in the understanding of the mechanisms behind nanoparticle-mediated enhancements on the mechanical properties of hydrogels. This information is not only crucial to realizing applications that directly benefit from developing hydrogels with high mechanical strength, but also to guide the development of strategies to further enhance hydrogel properties by combining different approaches. In our study, we investigated the effect of combining two approaches – addition of nanoparticles and crosslinking two different polymers (to create double-network hydrogels) – on the mechanical properties of hydrogels. Our studies revealed that these approaches may be combined to synthesize hydrogel composites with enhanced properties; however, both polymers in the double-network hydrogel must strongly interact with the nanoparticles to fully benefit from the addition of nanoparticles. Moreover, the concentration of hydrogel monomers used for the preparation of the double-network hydrogels had a significant effect on the extent of nanoparticle-mediated enhancements; double-network hydrogel nanocomposites prepared using lower monomer concentrations showed higher enhancements in elastic moduli compared to those prepared using high monomer concentrations. Collectively, these results demonstrate that the hypotheses previously developed to understand the role of nanoparticles on the mechanical properties of hydrogel nanocomposites may be extended to double-network hydrogel systems and guide the development of next generation hydrogels with extraordinary mechanical properties through a combination of orthogonal approaches.

Natural products have been used for the treatment of human diseases since ancient history. Over time, due to the lack of precise tools and techniques for the separation, purification, and structural elucidation of active constituents in natural resources there has been a decline in financial support and efforts in characterization of natural products. Advances in the design of chemical compounds and the understanding of their functions is of pharmacological importance for the biomedical field. However, natural products regained attention as sources of novel drug candidates upon recent developments and progress in technology. Natural compounds were shown to bear an inherent ability to bind to biomacromolecules and cover an unparalleled chemical space in comparison to most libraries used for high-throughput screening. Thus, natural products hold a great potential for the drug discovery of new scaffolds for therapeutic targets such as Sirtuins. Sirtuins are Class III histone deacetylases that have been linked to many diseases such as Parkinson`s disease, Alzheimer’s disease, type II diabetes, and cancer linked to aging. In this review, we examine the revitalization of interest in natural products for drug discovery and discuss natural product modulators of Sirtuins that could serve as a starting point for the development of isoform selective and highly potent drug-like compounds.

Meteorites represent the recoverable portions of asteroids occurring between Mars and Jupiter within the solar system that reach the surface of the Earth. Meteorites are rare extraterrestrial objects studied extensively to improve understanding of planetary evolution. In this work, calibration-free laser-induced breakdown spectroscopy (CF-LIBS) evaluates quantitative elemental and molecular analysis of the Dergaon meteorite, an H 4-5 chondrite fall sample, Assam, India. Spectral signatures of H, N, O, Na, Mg, Al, Si, P, K, Ca, Ti, Cr, Mn, Fe, Co, Ni, Ir, are measured. Along with the atomic emission, this work reports as well molecular emission from FeO molecules. The concentration of the measured elements obtained using CF-LIBS are in close agreement with earlier reports. The elements H, N and O and their concentrations are estimated using CF-LIBS for the first time. This study applies laser spectroscopy to establish presence of Ni, Cr, Co, and Ir in meteorites. Elemental analysis forms the basis for establishment of potential molecular composition of the Dergaon meteorite. Moreover, the elemental analysis approach bodes well for in-situ analyses of extraterrestrial objects including applications in planetary rover missions.

Hybrid materials of conjugated polymer and titanium(IV) oxide have attracted considerable attention concerning potential benefits, including (i) efficient exploitation of visible light, (ii) high adsorption capacity for organic contaminants, (iii) effective charge carriers separation. The new class of the photocatalysts is promising for the removal of environmental pollutants in both aqueous and gaseous phases. For the first time, in this study, the PANI/TiO₂ hybrid composite was used for the degradation of phenol in water and toluene in the gas phase. Polyaniline-TiO₂ was prepared by in-situ polymerization of aniline on the TiO₂ surface. The obtained hybrid material was characterized by diffuse reflectance spectroscopy (DR/UV-Vis), X-ray diffraction (XRD), fast-Fourier transformation spectroscopy (FTIR), photoluminescence (PL) spectroscopy, microscopy analysis (SEM/TEM) and thermogravimetric analysis (TGA). An insight into the mechanism was shown based on the photodegradation analysis of charge carriers scavengers. Polyaniline is an efficient TiO2 photosensitizer for photodegradation in visible light (λ> 420 nm). The trapping experiments revealed that mainly h+ and ˙OH were reactive oxygen species responsible for phenol degradation. Furthermore, the PANI-TiO₂ hybrid nanocomposite was used in gypsum plaster to study the self-cleaning properties of the obtained building material. The effect of PANI-TiO₂ content on hydrophilic/hydrophobic properties and crystallographic structure of gypsum was studied. The obtained PANI-TiO₂ modified gypsum plaster had improved photocatalytic activity in the reaction of toluene degradation under Vis light.

The non-structural protein NS3/4A protease is a critical factor for hepatitis C virus (HCV) maturation that requires activation by NS4A. Synthetic peptide mutants of NS4A were found to inhibit NS3 function. The bridging from peptide inhibitors to heterocyclic peptidomimetics of NS4A has not been in consideration in literature, and therefore, we decided to explore this strategy to develop a new class of NS3 inhibitors. In this report, a structure-based design approach was used to convert the bound form of NS4A into 1H-imidazole-2,5-dicarboxamide derivatives as first generation peptidomimetics. This scaffold mimics the buried amino acid sequence Ile-25` to Arg-28` at the core of NS4A21`-33` needed to activate the NS3 protease. Some of the synthesized MOC compounds were able to compete with and displace NS4A21`-33` for binding to NS3. For instance, N5-(4-guanidinobutyl)-N2-(n-hexyl)-1H-imidazole-2,5-dicarboxamide (MOC-24) inhibited the binding of NS4A21`-33` with a competition IC50 of 1.9 ± 0.12 µM in a fluorescence anisotropy assay, stabilized the denaturation of NS3 by increasing the aggregation temperature by ΔTagg 0.6 ± 0.140 ℃. MOC-24 also inhibited NS3 protease activity in a fluorometric assay. Molecular dynamics simulations rationalized the structure-activity relationship (SAR) differences between the active MOC-24 and the inactive MOC-26. Our data shows that MOC compounds are possibly the first examples of NS4A peptidomimetics that demonstrated promising activities against NS3 proteins.

Electrospinning is known to be an effective and straightforward technique to fabricate polymer non woven matrices made of nano and microfibers. Micro patterned morphology of electrospun matrices results to be outmost advantageous in the biomedical field, since it is able to mimic extracellular matrix (ECM), and favors cell adhesion and proliferation. Controlling electrospun fibers alignment is crucial for the regenerative purposes of certain tissues, such as neuronal and vascular. In this study we investigated the impact of electrospinning process parameters on fiber alignment in tubular nanofibrous matrices made of Poly (L-lactide-co-ε-caprolactone) (PLA-PCL); a Design of Experiments (DoE) approach is here proposed in order to statistically set up the process parameters. The DoE was studied keeping constants the previously set material and environmental parameters; voltage, flow rate and mandrel rotating speed were the process parameters here investigated as variables. Orientation analysis was based on ImageJ and plugin Orientation J analysis of SEM images. The results show that voltage combined with flow rate has significant impact on electrospun fiber orientation, and the greatest orientation is achieved when all the three input parameters (voltage, flow rate and mandrel rotation speed) are at their maximum value.

Microalloying of low carbon steel with niobium (Nb) and titanium (Ti) is standardly applied in high-strength low-alloy (HSLA) steels enabling austenite conditioning during thermo-mechanical controlled processing (TMCP), which results in pronounced grain refinement in the finished steel. The metallurgical effects of microalloying elements are related solute drag and precipitate particle pinning, both acting on the austenite grain boundary thereby delaying or suppressing recrystallization of the deformed grain. In that respect it is important to better understand the precipitation kinetics as well as the precipitation sequence in a typical Nb-Ti-microalloyed steel. Various characterization methods have been utilized in this study for tracing microalloy precipitation after simulating different austenite TMCP conditions in a Gleeble apparatus. Atom probe tomography (APT), scanning transmission electron microscopy in a focused ion beam equipped scanning electron microscope (STEM-on-FIB) and electrical resistivity measurements provide complementary information on the precipitation status and are correlated with each other. It will be demonstrated that accurate electrical resistivity measurements can monitor the general consumption of solute microalloys (Nb) during hot working which was complemented by APT measurements of the steel matrix. On the other hand, STEM revealed that a large part of Nb-containing particles during hot working are co-precipitated with titanium during cooling from the austenitizing temperature. Precipitates that form during cooling or isothermal holding can be distinguished from strain-induced precipitates by corroborating STEM measurements with APT results. APT specifically allows obtaining detailed information about the chemical composition of precipitates as well as the distribution of elements inside the particle. Electrical resistivity measurement, on the contrary, provides macroscopic information on the progress of precipitation and can be calibrated by APT. The current paper highlights the complementarity of these methods and shows first results within the framework of a larger study on strain-induced precipitation.

The transport of indium(III), from HCl solutions, across a supported liquid membrane in flat-sheet configuration was investigated, being the carrier the ionic liquid HA324H+Cl- (derived from the tertiary amine Hostarex A324 and hydrochloric acid). Different variables affecting the metal transport: hydrodynamic conditions in the source and receiving phases, metal and HCl concentrations in the source phase, and carrier concentration in the membrane phase, were investigated. Also the transport of indium(III) using carriers of various nature: ionic liquids, alcohol, ketone, phosphine oxide and phosphoric ester, was compared. The metal transport was modelled describing the transport mechanism as: diffusion across the source diffusion layer, a fast interfacial chemical reaction, and diffusion of the InCl4--carrier complex through the membrane support. Diffusional parameters for the transport of indium(III), from the experimental data and the model, were estimated.

Since the 1960s Rare earths (REs) applications gradually have expanded to everyday life. REs have great strategic importance in industrial and technological development, so it is expected an increase in their demand. Among the REs the European Commission considered Cerium and Lanthanum as critical raw materials. This research article studies the adsorption of Ce and La onto two carbon nanomaterials, multiwalled carbon nanotubes (MWCNT) and carboxylic functionalized multiwalled carbon nanotubes (MWCNT_ox). The latter has slightly more affinity for REs than MWCNT. The recovery percentage for Ce were 89 and 98% and in the case of for La were 99 and 92% using 0.8 g of MWCNT and 0.2 g of MWCNT_ox respectively. The adsorption process fits a pseudo second-order kinetic model and the Langmuir isotherm best represented the metal uptake.

Plastics are naturally hydrophobic materials so, in order to employ flotation for the separation of plastic mixtures, the use of appropriate wetting agents is mandatory. In this work, the effect of pretreatment with alkaline solutions of sodium hydroxide on the floatability of four plastics (PET, PS, PMMA and PVC) was studied. The influence of NaOH concentration, treatment time and temperature of the alkaline solution, and influence of particle size was analyzed. Results showed that alkaline treatment had a strong effect on PET floatability, some effect on floatability of PMMA and PVC and no effect on floatability of PS. Plastics floatability decreased with the increase of NaOH concentration, temperature and treatment time of the alkaline solution. Based on flotation behavior of simple plastics, flotation separation after alkaline treatment of bi-component mixtures of PET with PS and PVC was achieved efficiently. The best separation was obtained for PET/PS mixture, a floated with a grade of 98% in PS and a sunk with a grade of 100% in PET. PET/PMMA mixture led to the worst separation. For PET/PMMA and PET/PVC mixtures, flotation separation improved with the decrease of the particles size.

Vulcanized Rubber, as elastomer, is difficult to recycle. Today, the main end of life routes of tyres and other rubber products are landfilling, incineration in e.g. cement plants, and grinding to a fine powder, with huge quantities lacking sustainable recycling of this valuable material. Devulcanization, i.e. the breaking up of sulfur bonds by chemical, thermo-physical or biological means, is a promising route that has been investigated for more than 50 years. This review article presents and update on the state-of-the art in rubber devulcanization. This review article addresses established devulcanization technologies and novel processes described in the scientific and patent literatures. It is expected that the public discussion of environmental impacts of thermoplastics will soon spill over to thermosets and elastomers. Therefore, the industry needs to develop and market solutions proactively. Tyre recycling through devulcanization has a huge lever, since approx. 30 million tons of tyres are discarded annually.

The purpose of this study was to investigate the effect of chitosan (CS) and Alginate (Alg) polymers concentrations and CaCl2 concentration on metronidazole (MET) drug loading (LE), size particles and zeta potential. Nanocomposites were prepared by ionotropic pregelation method. A (21 *31 *21) *3= 36 full factorial design (FFD) was used to predict statistical equation and responses. The MET-CS-AlgNPs nanocomposites were characterized by X-ray diffraction, Fourier-transform infrared spectroscopy, thermal gravimetric analysis, scanning electron microscope and in vitro drug release studies. All data indicated the presence of drug into MET-CS-AlgNPs nanocomposites. The release profile of MET-CS-AlgNPs nanocomposites was found to be sustained

Efficient oxygen evolution reaction (OER) electrocatalysts are highly desired in the field of water electrolysis and rechargeable metal-air batteries. In this study, a chelate polymer, composed of copper (II) and dithiooxamide, was used to derive an efficient catalytic system for OER. Upon potential sweep in 1M KOH, copper (II) centers of the chelate polymer were transformed to CuO and Cu(OH)2. The carbon-dispersed CuO nanostructures formed a nanocomposite which exhibits an enhanced catalytic activity for OER in alkaline media. The nanocomposite catalyst has overpotential of 280 mV (at 1 mA/cm2) and a Tafel slope of 81 mV/dec in 1M KOH solution. It has a seven-fold higher current than IrO2/C electrode, per metal loading. A catalytic cycle is proposed, in which, CuO undergoes electrooxidation to Cu2O3 that further decomposes to CuO with releasing oxygen. This work reveals a new method to produce an active nanocomposite catalyst for OER in alkaline media using a non-noble metal chelate polymer and a porous carbon. This method can be applied to the synthesis of transition metal oxide nanoparticles used in the preparation of composite electrodes for water electrolyzers and can be used to derive cathode materials for aqueous-type metal-air batteries.

In this experimental report the biocompatibility of elastomeric scaffold structures made via stereolithography employing table-top 3D printer (Ember, Autodesk) and commercial resin FormLabs Flexible (FormLabs) was studied. The samples were manufactured using standard printing and development protocol, which is known to inherit cytotoxicity due to remaining non-polymerized remaining monomers, despite the polymerized material being fully biocompatible. Additional steps were taken to remedy this problem: the fabricated structures were soaked in isopropanol and methanol for different conditions (temperature, duration) in order to leach out the non-polymerized monomers. Also printed structures were UV exposed to assure maximum polymerization degree of the material. Post-processed structures were seeded with myogenic stem cells and the number of live cells was evaluated as an indicator for the material biocompatibility. The straightforward post-processing protocol enhances the biocompatibility by 7 times after 7 days soaking in isopropanol and methanol and is comparable to control (glass and polystyrene) samples. This proposes the approach as a novel and simple method to be widely applicable for dramatic cytotoxicity reduction of optically 3D printed micro-/nano-scaffolds for biomedical applications.

Galectin-3 is considered a cancer biomarker and bioindicator of fibrosis and cardiac remodeling, and, therefore, it is desirable to develop convenient methods for its detection. Herein, an approach based on the development of multivalent electrochemical probes with high galectin-3 sensing abilities is reported. The probes consist of multivalent presentations of lactose–ferrocene conjugates scaffolded on poly(amido amine) (PAMAM) dendrimers and gold nanoparticles. Such multivalent lactose–ferrocene conjugates are synthesized by coupling of azidomethylferrocene-lactose building blocks on alkyne-functionalized PAMAM, for the case of the glycodendrimers, and to disulfide‐functionalized linkers that are then used for the surface modification of citrate-stabilized gold nanoparticles. The binding and sensing abilities towards galectin 3 of both ferrocene-containing lactose dendrimers and gold nanoparticles have been evaluated by means of isothermal titration calorimetry, UV-vis spectroscopy, and differential pulse voltammetry. The highest sensitivity by electrochemical methods to galectin-3 was shown by lactosylferrocenylated gold nanoparticles, which are able to detect the lectin in nanomolar concentrations.

History is often thought to be dull and boring – where large numbers of facts are memorized for passing exams. But the past informs the present and future, especially in delineating the context surrounding specific events that, in turn, help provide a deeper understanding of their causes and implications. Scientific progress (whether incremental or breakthroughs) is built upon prior work. Chronological examination of computational chemistry’s evolution reveals the existence of major “epochs” (e.g., transition from semi-empirical methods to first principles calculations), and the centrality of key ideas (e.g., Schrodinger equation and Born Oppenheimer approximation) in potentiating progress in the field. The longstanding question of whether computing power (both capacity and speed) or theoretical insights play a more important role in advancing computational chemistry was examined by taking into account the field’s development holistically. Specifically, availability of large amount of computing power at declining cost, and advent of graphics processing unit (GPU) powered parallel computing are enabling tools for solving hitherto intractable problems. On the other hand, this essay argues (using Born Oppenheimer approximation as an example) that theoretical insights’ role in unlocking problems through simple (but insightful) assumptions is often overlooked. Collectively, the essay should be useful as a primer for appreciating major development periods in computational chemistry, from which counterfactual questions illuminate the relative importance of theoretical insights and advances in computer science in moving the field forward.

A New monogalactosyldiacylglycerol (MGDG), a known monogalactosylmonoacylglycerol (MGMG) and a known polyunsaturated fatty acid methyl ester (PUFAME) were isolated from the marine dinoflagellate Karenia mikimotoi. The planar structure of the glycolipids was elucidated using MS and NMR spectroscopic analyses and comparisons to the known glycolipid to confirm its structure. The isolation of PUFAME strongly supports the polyunsaturated fatty acid fragment of these glycolipids. The relative configuration of the sugar was deduced by comparisons of 3JHH values and proton chemical shifts with those of known glycolipids. All isolated compounds MGDG, MGMG and PUFAME (1-3) were evaluated for their antimicrobial and anti-inflammatory activity. All compounds modulated macrophage responses, with compound 3 exhibiting the greatest anti-inflammatory activity.

Copper smelting slag is a solution of molten oxides created during the copper smelting and refining process, and about 1.5 million tons of copper slag is generated annually in Korea. Oxides in copper smelting slag include ferrous (FeO), ferric oxide (Fe­₂O₃), silica (SiO­₂ from flux), alumina (AI₂O₃), calcia (CaO) and magnesia (MgO). Main oxides in copper slag, which iron oxide and silica, exist in the form of fayalite (2FeO·SiO₂). Since the copper smelting slag contains high content of iron, and copper and zinc. Common applications of copper smelting slag are the value added products such as abrasive tools, roofing granules, road-base construction, railroad ballast, fine aggregate in concrete, etc., as well as the some studies have attempted to recover metal values from copper slag. This research was intended to recovery Fe-Cu alloy, raw material of zinc and produce reformed slag like a blast furnace slag for blast furnace slag cement from copper slag. As a results, it was confirmed that reduction smelting by carbon at temperatures above 1400°С is possible to recover pig iron containing copper from copper smelting slag, and CaO additives in the reduction smelting assist to reduce iron oxide in the fayalite and change the chemical and mineralogical composition of the slag. Copper oxide in the slag can be easily reduced and dissolved in the molten pig iron, and zinc oxide is also reduced to a volatile zinc, which is removed from the furnace as the fumes, by carbon during reduction process. When CaO addition is above 5wt.%, acid slag has been completely transformed to calcium silicate slag and observed like blast furnace slag.

To harness light-matter interaction at nano-/micro-scale better control tools have to be developed. Here, it is shown that by applying external electric and/or magnetic field, ablation of Si and glass under ultra-short (sub-1~ps) laser pulse irradiation can be controlled via the Lorentz force $\mathbf{F} = e\mathbf{E} + e[\mathbf{v}\times\mathbf{B}]$, where $\mathbf{v}$ is velocity of charge $e$, $\mathbf{E}$ is the applied electrical bias and $\mathbf{B}$ is the magnetic flux density. The external electric E-field was applied during laser ablation using suspended micro-electrodes above glass substrate with an air gap for the incident laser beam. The counter-facing Al-electrodes on Si surface were used to study debris formation patterns on Si. Debris was deposited preferentially towards the negative electrode in the case of glass and Si ablation. Also, an external magnetic field was applied during laser ablation of Si in different geometries and is shown to affect ripple formation. The vectorial nature of the Lorentz force widens application potential of surface modifications and debris formation in external E-/B-fields with potential applications in mass and charge spectroscopes.

TiC–high Mn steel-bonded carbide with a cellular structure was designed and fabricated by powder metallurgy techniques using coarse and fine TiC particles as the hard phase. This preparation process was carefully investigated and optimized. The microstructure of the TiC steel-bonded carbide was observed using a scanning electron microscope. Results showed that there are two types of microstructures in the TiC steel-bonded carbide: the coarse-grained TiC and fine-grained TiC. The transverse rupture strength and impact toughness of the alloy reach maximum values 2231 MPa and 12.87 J/cm2, respectively when the starting weight ratio of MP-A (containing coarse TiC particles) to MP-B (containing fine TiC particles) is 60:40. Hence, this study serves as a feasible example of how to prepare a high-strength and high-toughness TiC–high Mn steel-bonded carbide.

This study compared the mineral content and bioactive properties of flowers and fruit coming from wild elderberry plants with those of flowers and fruit harvested from elderberry cultivars grown in an orchard. Elderberry fruit and flowers were analysed for the content of selected minerals, phenolic compounds and anthocyanins and for antioxidant activity. Mineral content was determined by atomic absorption spectrometry method, while antioxidant activity and the content of polyphenols and anthocyanins were determined by spectrophotometric methods. Flowers were found to contain more total ash and to have much higher content of most of minerals, except magnesium, which was present in high concentrations in fruit. Fruit showed significantly higher antioxidant activity than flowers, whereas the total phenolic content varied depending on the growing location / cultivar. The material obtained from selected cultivars growing in an orchard had higher antioxidant activity and polyphenol and anthocyanin content than the material obtained from wild plants. Fruit of the ‘Haschberg’ cultivar and flowers of the ‘Sampo’ cultivar had the best bioactive properties of the studied samples.

This paper studies the use of zinc oxide nanoparticles (ZnO-NPs) synthesized using an extract of convolvulus leaves and expired ZnCl₂, as an efficient inhibitor for carbon steel corrosion in 1M HCl solution. ZnO-NPs are characterized by Fourier-transform infrared spectrophotometer (FTIR) and UV–Vis analysis. The technique of weight loss, potentiodynamic polarization, and electrochemical impedance spectroscopy (EIS) has also been used to investigate the prevention of carbon steel corrosion in 1M HCl. The results showed that the efficiency of restraint increased when the concentration of ZnO-NPs was raised to 91% and that the inhibition efficiency is still high despite its decrease at high temperature, and it acts as a mixed-type inhibitor A sample of carbon steel with the protective inhibitor layer on top was immersed for 20 hours and observed; an increase in the charge transfer resistance (Rct) and stability of the inhibitor was noticed after 6 hours. Adsorption isotherm models demonstrated that the inhibitor adsorption mechanism on the carbon steel surface followed Langmuir, more than Freundlich and Temkin, behavior. The thermodynamic parameters showed that the adsorption process is a mixed adsorption, spontaneous, and exothermic. The results illustrated that the acid medium was a strong inhibitor of carbon steel corrosion. Scanning electron microscope (SEM) showed that the ZnO-NPs formed a good protective film on the carbon steel surface.

Highly sensitive multicomponent materials designed for the recognition of hazardous compounds request control over interfacial chemistry. The latter is key parameter in the construction of the sensing (macro)molecular architectures. In this work, multi-walled carbon nanotubes (in short, CNTs) were deposited on diazonium-modified flexible ITO electrodes prior to electropolymerization of pyrrole. This three step process, including diazonium electroreduction, deposition of CNTs and electropolymerization, provided adhesively bonded polypyrrole-wrapped CNT composite coatings on aminophenyl-modified flexible ITO sheets. The aminophenyl (AP) groups were attached to ITO by electroreduction of the in situ generated aminobenzenediazonium compound in aqueous, acidic medium. For the first time, polypyrrole (PPy) was electrodeposited in the presence of both benzenesulfonic acid (dopant) and ethylene glycol-bis(2-aminoethylether)-tetraacetic acid (EGTA) which acts as a chelator. The flexible electrodes were characterized by XPS, Raman and scanning electron microscopy (SEM) which provided strong supporting evidence for the wrapping of CNTs by the electrodeposited PPy. Indeed, the CNT average diameter increased from 182.6 nm to 274.8, 35.65.9 and 17520.1 after 1, 5 and 10 of electropolymerization of pyrrole. The PPy/CNT/NH2-ITO films generated by this strategy exhibit significantly improved stability and higher conductivity compared to a similar PPy coating without any embedded CNTs as assessed by from electrochemical impedance spectroscopy measurements. The potentiometric response was linear in the 10-83×10-7 mol.L-1 Pb(II) concentration range and the detection limit was 2.9×10-9 mol.L-1 at S/N=3. The EGTA was found to drastically improve selectivity for Pb(II) over Cu(II). To account for this improvement, density functional theory (DFT) was employed to calculate the EGTA-metal ion interaction energy which was found to be -374.6 and -116.4 kJ/mol for Pb(II) and Cu(II), respectively, considering solvation effects. This work demonstrates the power of a subtle combination of diazonium coupling agent, CNTs, chelators and conductive polymers to design high-performance electrochemical sensors for environmental applications.

High-frequency near-infrared diode laser provides high peak output, low heat accumulation, and efficient biostimulation. Although these characteristics are considered suitable for osteoarthritis (OA) treatment, the effect of high-frequency near-infrared diode laser in in vitro or in vivo OA models has not yet been reported. Therefore, we aimed to assess the biological effects of high-frequency near-infrared diode laser irradiation on IL-1β-induced chondrocyte inflammation in an in vitro OA model. Normal Human Articular Chondrocyte-Knee (NHAC-Kn) cells were stimulated with human recombinant IL-1β and irradiated with high-frequency near-infrared diode laser (910 nm, 4 or 8 J/cm2). The mRNA and protein expression of relevant inflammation- and cartilage destruction-related proteins was analyzed. IL-1β treatment significantly increased the mRNA levels of IL-1β, IL-6, TNF-α, MMP-1, MMP-3, and MMP-13. High-frequency near-infrared diode laser irradiation significantly reduced the IL-1β-induced expression of IL-1β, IL-6, TNF-α, MMP-1, and MMP-3. Similarly, high-frequency near-infrared diode laser irradiation decreased the IL-1β-induced increase in protein expression and secreted levels of MMP-1 and MMP-3. These results highlight the therapeutic potential of high-frequency near-infrared diode laser in OA.

The objective of this study was to synthesize 9-/13-position substituted berberine derivatives and evaluated their cytotoxic and photocytotoxic effects against three human cancer cell lines. Among all the synthesized compounds, 9-O-dodecyl- (5e), 13-dodecyl- (6e) and 13-O-dodecyl-berberine (7e) exhibited stronger growth inhibition against three human cancer cell lines, (HepG2, HT-29 and BFTC905), in compare with structurally related berberine (1). These three compounds also showed the photocytotoxicity in human cancer cells in a concentration-dependent and light dose-dependent manner. Through flow cytometry analysis, we found out a lipophilic group at 9-/13-position of berberine may have facilitated its penetration into test cell and hence enhanced its photocytotoxicity on human liver cancer cell HepG2. Further, in cell cycle analysis, 5e, 6e and 7e induced HepG2 cells to arrest at S phase and caused apoptosis upon irradiation. In addition, photodynamic treatment of berberine (1) and its derivatives 5e, 6e and 7e again showed a significant photocytotoxic effects on HepG2 cells, induced remarkable cell apoptosis, greatly increased intracellular ROS level and the loss of mitochondrial membrane potential. These results over and again confirmed that berberine derivatives 5e, 6e and 7e greatly enhanced photocytotoxicity. Taking together, the test data led us to conclude that berberine derivatives with a dodecyl group at 9-/13-position could be great candidates for the anti-liver cancer medicines developments.

The interfacial polymerization (IP) of piperazine (PIP) and trimesoyl chloride (TMC) has been extensively utilized to synthesize nanofiltration (NF) membranes. However, it is still a huge challenge to monitor the IP reaction, because of the fast reaction rate and the formed ultra-thin film. Herein, two effective strategies were applied to reduce the IP reaction rate: (1) the introduction of hydrophilic interlayers between the porous substrate and the formed polyamide layer, and (2) the addition of macromolecular additives in the aqueous solution of PIP. As a result, in situ Fourier transform infrared (FT-IR) spectroscopy was firstly used to monitor the IP reaction of PIP/TMC with hydrophilic interlayers or macromolecular additives in the aqueous solution of PIP. Moreover, the formed polyamide layer growth on the substrate was studied in a real-time manner. The in situ FTIR experimental results confirmed that the IP reaction rates were effectively suppressed and that the formed polyamide thickness was reduced from 138 ± 24 nm to 46 ± 2 nm according to TEM observation. Furthermore, an optimized NF membrane with excellent performance was consequently obtained, which included boosted water permeation of about 141–238 (L/m²·h·MPa) and superior salt rejection of Na₂SO₄ > 98.4%.

Levan is a fructan-type exopolysaccharide, which is produced by many microbes from sucrose via extracellular levansucrases. The hydrocolloid properties of levan depend on its molecular weight, while it is unknown why and to which extent levan is functionally diverse in dependence of its size. The aim of our study was to get deeper insights into the size-dependent, functional variability of levan. For this purpose, levans of different sizes were produced using the water kefir isolate Gluconobacter albidus TMW 2.1191 and subsequently rheologically characterized. Three levan types could be identified, which are similarly branched, but significantly differ in their molecular size and rheological properties among each other. The smallest levan (< 107 Da) produced without adjustment of the pH exhibited Newton-like flow behavior up to a specific concentration of 25% (w/v). On the contrary, larger levans (> 108 Da) produced at pH ≥ 4.5 were shear-thinning and showed a gel like behavior at ≥ 5% (w/v). A third (intermediate) levan variant was obtained via production in buffers at pH 4.0 and exhibited the properties of a viscoelastic fluid at ≥ 5% (w/v). Our study reveals that the variable size and composition of levan are controllable and more decisive for its functionality than the amount of exerted levan.

Azo dyes are the most widely used synthetic dyes in the printing and dyeing process. However, the discharge of untreated azo dyes poses potential threat for human health and aqueous ecosystem. Herein, we fabricated a novel heterogenous catalyst - activated carbon fiber-supported ferric alginate (FeAlg-ACF) . Together with peroxymonosulfate (PMS) and visible light, this photocatalytic oxidation system was used to remove an azo dye - azophloxine. The results indicated that the proposed catalytic oxidation system can remove 100% azophloxine within 24 min, while under the same system, the removal rate was only 92 % and 84 % when ferric alginate was replaced with ferric citrate and ferric oxalate respectively, which showed the superiority of activated carbon fiber-supported ferric alginate. The degradation of azophloxine is achieved by the active radicals (SO4•− and •OH) released from PMS and persistent free radicals from activated carbon fiber. After treating for 24 min, the total organic carbon of azophloxine solution (50 μmol/L) decreased from 1.82 mg/L to 79.3 μg/L and the nitrate concentration of ions increased from 0.3 mg/L to 8.6 mg/L. That is, up to 93.5% azophloxine molecules were completely degraded into inorganic compounds. Consequently, potential secondary contamination by intermediate organic products during catalytic degradation was prohibited. The azophloxine removal ratio was kept almost constant after seven cycles, indicating the recyclability and longevity of this system. Furthermore, the azophloxine removal was still promising at high concentrations of Cl-, HCO3-, CO32-. Therefore, our proposed system is potentially effective to remove dye pollutants from seawater. It provides a feasible method for the development of efficient and environmental friendly PMS activation technology combined with FeAlg-ACF, has significant academic and application value.

Excessive CO₂ emissions and alternative energy fuels are two major difficult issues. The utilization of CO₂ into fine chemicals is an optimal route. Diethyl carbonate (DEC) is an extremely versatile chemical intermediate. DEC is used in gasoline, pharmaceutical, chemical and other fields. DEC synthesis from CO₂ and ethanol is a typical green synthetic route. Ni-Cu@Na₃PW₁₂O₄₀ catalysts were synthesized by two novel methods of supported and mixed. The catalyst prepared by mixed method showed nice catalytic performance. It was confirmed that water removal was the key to improving conversion efficiency. In the presence of dehydrating agent of ethylene, ethanol conversion increased from ca. 3% to ca. 40%. Propylene oxide (PO) was participated in the reaction and ethanol conversion continued to reach to ca.90% while DEC selectivity dropped by half. Under optimal conditions, our Ni-Cu@Na₃PW₁₂O₄₀ catalyst effectively solved the two major issues above.

Microbial growth has been of prime importance to the researchers in health and biotechnology industries. It has been known to be closely associated to the secretion of extracellular polymeric substances that help in the formation of colonies. Inter-microbial communication happens within such colonies by means of extracellular electron transfer mediated by the aforementioned polymeric substances. Conventionally, different phases of microbial growth are monitored with the aid of a traditional UV-Visible spectrophotometer by measuring the optical density of the liquid medium at 280 nm. In this paper, we have developed an alternative novel way to sense different growth phases employing electrochemical means i.e. two-terminal cyclic voltammetry. This cyclic voltammetry relies on the extracellular electron transfer mechanism taking place via the polymeric substances secreted by the microorganisms, measured by the temporal area changes in the current-voltage hysteresis curves in the inoculated nutrient broth. This work paves a new way to detect the biological activity in the medium, which can be directly correlated to the population of microorganisms. It would be of immense interest to scientists and researchers working in the field of microbiology as well as in development of biosensors, electrochemical sensors etc. which would be helpful in absence of traditional spectrophotometers.

The presented study is focused on the impact of binding zones locations at immunochromatographic test strips into analytical parameters of multiplex lateral flow assay. Due to non-equilibrium conditions for such assays the duration of immune reactions influences significantly on analytical parameters, and the integration of several analytes into one multiplex strip may cause essential decrease of sensitivity. To choose the best location of binding zones, we have tested reactants for immunochromatographic assays of lincomycin, chloramphenicol, and tetracycline. The influence of the distance to the binding zones on the intensity of coloration and limit of detection (LOD) was rather different. Basing on the obtained data, the best order of binding zones was chosen. In comparison with non-optimal location the LODs were 5-10 fold improved. The final assay provides LODs 0.4, 0.4 and 1.0 ng/mL for lincomycin, chloramphenicol, and tetracycline, respectively. The proposed approach can be applied for multiassays of other analytes.

Five new perylenequinone derivatives, altertoxins VIII-XII (1-5), as well as one known compound cladosporol I (6), were isolated from the fermentation broth of Cladosporium sp. KFD33 from a blood cockle from Haikou Bay, China. Their structures were determined based on spectroscopic methods and ECD spectra analysis along with quantum ECD calculations. Compounds 1-6 exhibited quorum sensing inhibitory activities against Chromobacterium violaceum CV026 with MIC values of 30, 30, 20, 30, 20 and 30 μg/well, respectively.

Oleuropein, glycosylated secoiridoid present in the olive leaves, is known as an important antioxidant phenolic compound. We studied the antioxidant effect of low dose of oleuropein aglycone (3,4-DHPEA-EA) and oleuropein aglycone peracetylated (3,4-DHPEA-EA(P)) in murine C2C12 myocytes treated with hydrogen peroxide (H2O2). Both compounds were used at a concentration of 10 μM and were able to inhibit cell death induced by H2O2 treatment, with 3,4-DHPEA-EA(P) being more. Under our experimental conditions H2O2 efficiently induced the phosphorylated-active form of JNK and of its downstream target c-Jun. We demonstrated, by Western blot analysis, that 3,4-DHPEA-EA(P) was efficient in inhibiting the phospho-active form of JNK. This data suggest that growth arrest and cell dead of C2C12 proceeds via the JNK/c-Jun pathway. Moreover, we demonstrated that 3,4-DHPEA-EA(P) affects myogenesis of C2C12 cells; because the MyoD mRNA levels and the differentiation process are restored after treatment with 3,4-DHPEA-EA(P). Overall, the results indicate that 3,4-DHPEA-EA(P) prevents ROS-mediated degenerative process by functioning as an efficient antioxidant.

Sol-gel route represents a valuable technique to obtain functional materials, in which organic and inorganic members are closely connected. Herein four hybrid materials, containing caffeic acid entrapped in a silica matrix at 5, 10, 15 and 20 wt%, were synthesized and characterized through FT-IR and UV-Vis spectroscopy. FT-IR analysis was also performed to evaluate the ability to induce the hydroxyapatite nucleation. Despite some structural changes occurred on the phenol molecular skeleton, hybrid materials showed scavenging properties vs DPPH and ABTS+ radicals, which was dependent on the tested dose and on the caffeic acid wt%. Finally, the SiO₂/caffeic acid materials have been proposed as valuable antibacterial agents against Escherichia coli and Enterococcus faecalis.

In the present study, we have followed the hydrothermal path for the synthesis of gold nanoparticles (Au NPs) from the biomaterial Elaeocarpus ganitrus seeds extract, which is a rapid, eco-friendly, non-chemical way. The prepared NPs were thoroughly analyzed by PXRD & HR-TEM studies and also tested for photocatalytic dye degradation and anticancer studies. Besides, antioxidant, antibacterial and anticancer properties of Au NPs were studied. In vitro studies revealed the dose-dependent cytotoxic effect of Au NPs. The prepared nanoparticles showed good cytotoxic impact against Prostate cancer (PC-3) cells line. The results of the present study could contribute to synthesize new and cost-effective drugs from Elaeocarpus ganitrus seeds extract by using bio approach.

This article discuss the effects of heat treatment on the machinability of Al-Si-Mg alloys (A356) cast alloys for as-received alloy, solution heat-treated alloy (SHT) as well as solution heat treated and then aged alloys at 155ºC, 180ºC, and 220ºC. In the course of machinability evaluation, several criteria including cutting force, surface roughness, tool wears and burr analysis (chip) were studied. The results and analysis in this work indicated that selected machinability criteria are important and necessary to effectively evaluate the machinability of A356 alloys. Machinability of both materials and tool was estimated in terms of chip thickness ratio and burr formation, roughness, cutting force and flank wear. The effects of various lubrication modes such as dry, mist and wet, cutting parameters, including cutting speed and feed rate on the machinability of A356 cast alloys were also examined. Experimental results proves that the heat treatment parameters strongly controlling the burr formation and surface quality. The results obtained indicate that better drilling performance in terms of surface quality occurs at high feed rate, dry drilling and artificial aging at T6.

The manuscript reported the synthesis of Al2O3 nano-coating onto quartz fiber by plasma electrolysis spray for enhanced thermal conductivity and stability. The nano- and micro-sized clusters were partially observed on the coating, while most coating was relatively smooth. It was suggested that the formation of a ceramic coating was followed as the nucleation-growth raw, that is, the formation of the coating clusters was dependent on the fast grow-up partially, implying the inhomogeneous energy distribution in the electrolysis plasma. The deposition of the Al2O3 coating increased the annealing tensile strength from 19.2 MPa to 58.1 MPa. The thermal conductivity of the coated quartz fiber was measured to be 1.17 W m-1 K-1, increased by ~45% compared to the bare fiber. The formation mechanism of the Al2O3 coating was preliminarily discussed. We believe that the thermally conductive quartz fiber with high thermal stability by plasma electrolysis spray will find a wide range of applications in industries.

The garnet Li₇La₃Zr₂O₁₂ (LLZO) has been widely investigated because of its high conductivity, wide electrochemical window and chemical stability to lithium metal. However, the usual preparation process of LLZO requires a long time of high-temperature sintering and a lot of mother powders against the lithium evaporation. The submicron Li₆.6La₃Zr₁.6Nb₀.4O₁₂ (LLZNO) powders are prepared by conventional solid-state reaction method and attrition milling process, which are stable cubic phase and have high sintering activity, and Li stoichiometric LLZNO ceramics are obtained by sintering at a relative lower temperature or for a short time by using these powders which are difficult to control under high sintering temperature and long sintering time. The particle size distribution, phase structure, microstructure, distribution of element, total ionic conductivity, relative density and activation energy of submicron LLZNO powders and LLZNO ceramics are tested and analyzed by laser diffraction particle size analyzer, XRD, SEM, EIS and Archimedean method. The total ionic conductivity of sample sintered at 1200 °C for 30 min is 5.09 × 10-4 S·cm-1, the activation energy is 0.311 eV, and the relative density is 87.3%, and sintered at 1150 °C for 60 min total ionic conductivity is 3.49 × 10-4 S·cm-1, the activation energy is 0.316 eV, and the relative density is 90.4%. At the same time, all-solid-state batteries are assembled with LiMn₂O₄ as positive electrode and submicron LLZNO powders as solid state electrolyte. After 50 cycles, the discharge specific capacity is 105.5 mAh/g and the columbic efficiency is above 95%.

A galvalume corrugated sheet was utilized as formwork for a reinforced concrete beam in flexure. A numerical model was validated to the experimentally obtained data, and further adopted to simulate the behavior of this composite structure under elevated temperatures. The properties and constitutive stress-strain data of the basic materials were obtained from experiments, and superimposed into the finite element model. The study concluded that the load carrying capacity of the member decreased as a direct function on temperature increase, and the cracking moment was very sensitive to the temperature fluctuation. The elevated temperatures also altered the failure mode.

Damaged and defective fiber-reinforced polymer composites were inspected by magnetic resonance imaging. Nondestructive examination was conducted with samples immersed in saline water solution simulating biofluids permanently in contact with load-bearing orthopedic implants. Size, geometry, orientation and positioning of translaminar and delamination fractures in the test pieces were characterized. In this regard, translaminar damages required all primary imaging planes, namely, axial, coronal and sagittal to be fully portrayed, whereas only sagittal slicing was demanded for entire depiction of delaminations. Size and spatial distribution of water clusters formed in composite samples, as well as surface finishing features of the specimens were also outlined. The evaluated imaging technique has shown high potential for nondestructive inspection of fiber-reinforced polymer parts operating in liquid proton-rich media.

This review describes major advances in the use of functionalized molecular metal oxides (polyoxometalates, POMs) as water oxidation catalysts under electrochemical conditions. The fundamentals of POM-based water oxidation are described together with a brief overview of general approaches to designing POM water oxidation catalysts. Next, the use of POMs for homogeneous, solution-phase water oxidation is described together with a summary of theoretical studies shedding light on the POM-WOC mechanism. This is followed by a discussion of heterogenization of POMs on electrically conductive substrates for technologically more relevant application studies. Stability of POM water oxidation catalysts are discussed on selected examples where detailed data is already available. The review finishes with an outlook on future perspective and emerging themes in electrocatalytic polyoxometalate-based water oxidation research.

The use of plant extracts in the synthesis of metal nanoparticles is a very attractive approach in the field of green synthesis. To benefit from the potential synergy between the biological activities of the Moringa oleifera leaves extract and metallic bismuth, our study aimed at synthesizing bismuth nanoparticles using a hydroalcoholic extract of M. oleifera leaves as a means of green synthesis that yields nontoxic products and reduces the production of wasteful material. To this end, the M. oleifera leaves extract was treated with a bismuth nitrate pentahydrate solution. A color change from light brown to dark brown indicates the synthesis of bismuth nanoparticles. The total phenolic content in the M. oleifera leaves extract used was 23.0 ± 0.3 mg gallic acid equivalent/g of dried M. oleifera leaves powder. Antioxidant property of MO synthesised bismuth Nanoparticles was evaluated and in line with the extract used in the synthesis of NPs. The physical properties of the synthesized bismuth nanoparticles were characterized using UV-Vis spectrophotometer, FT-IR spectrometer, TEM, SEM, and XRD. The synthesized bismuth nanoparticles have a size in the range of 40.4-57.8 nm with amorphous morphology. Using DPPH and phosphomolybdate assays, our findings revealed that the M. oleifera leaves extract and the synthesized bismuth nanoparticles possess antioxidant properties. Using resazurin microtiter assay, we also demonstrate that the M. oleifera leaves extract and the synthesized bismuth nanoparticles exert potent anti-bacterial activity against Escherichia coli, Klebsiella pneumoniae, Staphylococcus aureus and Enterococcus faecalis, similarly to the inhibition exerted by Moringa extract, especially against Enterococcus faecalis (MIC values for the extract: 500, 250, 250, and 250 µg/mL; MIC values for the bismuth nanoparticles: 500, 500, 500, and 250 µg/mL, respectively). Similarly, the M. oleifera leaves extract and the synthesized bismuth nanoparticles display relatively stronger anti-fungal activity against Aspergillus niger, Aspergillus flavus, Candida albicans, and Candida glabrata (MIC values for the extract: 62.5, 62.5, 125, and 250 µg/mL; MIC values for the bismuth nanoparticles: 250, 250, 62.5, and 62.5 µg/mL, respectively). Thus, the hydroalcoholic extract of M. oleifera leaves was successfully used in the synthesis of bismuth nanoparticles, showing a positive antioxidant, anti-bacterial, and anti-fungal activity. Therefore, the synthesized bismuth nanoparticles can potentially be employed in the alleviation of symptoms associated with oxidative stress and in the topic treatment of Candida infections.

Gas sensor arrays, also known as electronic noses, leverage a diverse set of materials to identify the components of complex gas mixtures. Metal-organic frameworks (MOFs) have emerged as promising materials for electronic noses due to their high-surface areas and chemical as well as structural tunability. Using our recently reported genetic algorithm design approach, we examined a set of 50 MOFs and searched through the over 1.125x1015 unique array combinations to identify optimal arrays for the detection of CO₂ in air. We found that despite individual MOFs having lower selectivity for O2 or N2 relative to CO₂, intelligently selecting the right combinations of MOFs enabled accurate prediction of the concentrations of all components in the mixture (i.e. CO₂, O₂, N₂). We also analyzed the physical properties of the elements in the arrays to develop an intuition for improving array design. Notably, we find that diversity among the surface areas in the MOFs leads to improved sensing. Consistent with the observation, we found that, as one might expect, the best arrays consistently had more structural diversity than the worst arrays.

This paper addresses investigation of guided-wave excitation by angle-beam wedge piezoelectric transducers in multi-layered composite plate structure with orthotropic symmetry of the material. The aim of present study is to determine the capability of such actuators to provide the controlled generation of acoustic wave of desirable type with the necessary wavelength, propagation distance and directivity. The studied CFRP panel is considered as homogenous with effective elastic moduli and anisotropic structural damping, whose parameters were determined experimentally. According to the results of dispersion analysis and taking into account the data of wave attenuation in a highly damping CFRP composite, two types of propagating waves A0 and S0 were considered theoretically and experimentally in the frequency range 10 - 100 kHz. Using the results of a previous study, the structure of the wedge actuator was reconstructed to develop its finite element (FE) model, and a modal analysis was carried out, which revealed the most intense natural vibration modes and their eigenfrequencies within the used frequency range. Both experimental and numerical studies of the generation, propagation, directivity and attenuation of waves in the orthotropic composite panel under study revealed the influence of the angular orientation of the actuator on the formation of wave patterns and allowed to determine the capabilities of the wave's directivity control.

In this study, the properties of unsaturated polyester resin were studied in the presence of recycled ceramic waste particles. Herein, composites were created that contained 28.5-50 wt% porcelain particles (particle size <180 µm). High filler contents increased the gel time and decreased the exotherm temperature of unsaturated polyester resin during curing. The obtained results showed that physical parameters, such as the resin density and porosity, increased as the filler content increased. In addition, the X-ray diffraction results indicated that the produced samples were a combination of ceramic waste particles and unsaturated polyester resin, resulting in semi crystalline structure. The results showed that the maximum water absorption at 40°C increased from 0.97 to 1.5% as the filler content increased from 28.5 to 50 wt%; in this process, the materials experienced a color change but did not lose mechanical performance. Finally, the samples were characterized by thermogravimetric analysis (TGA) to study the effect of porcelain powder on the thermal degradation of the resin. The TGA scans were analyzed with the Friedman method. The results indicated that the samples with porcelain powder exhibited substantially better thermal stability than unsaturated polyester resin.

The purpose of this study is to check out the involvement of entropy in Mpemba effect. Provided that preheating of the water the cooling duration is reduced, we theoretically show that water gains more entropy when warmed and re-cooled to the original temperature.

Poly(vinyl butyral-co-vinyl alcohol-co-vinyl acetate) named further PVBA was investigated as protective coating for copper corrosion in 0.9 % NaCl solution using electrochemical measurements such as, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization associated with Atomic Force Microscopy (AFM). The PVBA coating on the copper surface (Cu-PVBA) was modeled in methanol containing PVBA. Its inhibitory properties against corrosion was comparatively discussed with those of the copper sample treated in methanol without polymer (Cu-Me) and of untreated sample (standard copper). A protective performance of PVBA coating of 80 % was computed from electrochemical measurements, for copper corrosion in NaCl solution. Also, AFM images designed a specific surface morphology of coated surface with PVBA, clearly highlighting a polymer film adsorbed on the copper surface, which presents certain deterioration after corrosion, but metal surface was not significantly affected compared to those of untreated samples or treated in methanol, in the absence of PVBA.

Hybrid lead halide perovskites have been revolutionary in the photovoltaic research field, reaching efficiencies comparable with the most established photovoltaic technologies, although they do not yet reach their competitor stability. The search for a stable configuration required the engineering of the charge extraction layers; in this work, molecular doping is used as an efficient method for small molecule and polymer, employed as hole transport materials in planar heterojunction configuration on compact-TiO2. We proved the viability of this approach, obtaining significantly increased performances and reduced hysteresis on compact titania-based devices. We investigated the photovoltaic performance, correlating to the hole transport material structure. We have demonstrated that the molecular doping mechanism is more reliable than the oxidative doping, and verified that molecular doping in polymeric hole transport materials leads to highly efficient perovskite solar cell, with long-term stability.

In this research we are reporting gas sensing properties of TiO_2-x/TiO₂-based hetero-structure, which was ‘self-heated’ by current that at constant potential passed through the structure. Amperometric measurements were applied for the evaluation of sensor response towards ethanol, methanol, n-propanol and acetone gases/vapors. The sensitivity towards these gases was based on electrical resistance changes, which were determined by amperometric measurements of current at fixed voltage applied between Pt-based contacts/electrodes deposited on TiO_2-x/TiO₂-based layer. XRD analysis revealed the formation of TiO_2-x/TiO₂-based hetero-structure, which is mainly based on Ti₃O₅/TiO₂ formed during hydro-thermal oxidation based sensing layer preparation process. Additionally, photoluminescence and time-resolved photoluminescence decay kinetics based signals of this sensing structure revealed the presence of TiO₂ mainly in the anatase phase in the TiO_2-x/TiO₂-based hetero-structure, which was formed at 400°C annealing temperature. The evaluation of TiO_2-x/TiO₂-based gas sensing layer was performed at several different temperatures (25°C, 72°C, 150°C, 180°C) and at these temperatures different sensitivity to aforementioned gaseous materials was determined.

Marine sponges, a well documented prolific source of natural products, harbors numerous microbial communities believed to possess N-acyl homoserine lactones (AHLs) mediated Quorum sensing (QS) as one of the mechanisms of interaction. Bacteria and eukaryotic organisms are known to produce molecules that can interfere with QS signaling, thus affecting microbial genetic regulation and function. In the present study, we established the potential for production of both QS signal molecules as well as QS interfering molecules (QSI) in the same sponge species Sarcotragus spinosulus. A total of eighteen saturated acyl chain AHLs were identified along with six putative unsaturated acyl chain AHLs. Bioassay guided purification led to the isolation of two brominated metabolites with QS-interfering activity. The structures of these compounds were elucidated by comparative spectral analysis of 1HNMR and HR-MS data and was identified as 3-Br-N-methyltyramine (1) and 5,6-dibromo-N,N-dimethyltryptamine (2). The QSI activity of compounds 1 and 2 were evaluated using reporter gene assays for long- and short-chain signals (E. coli pSB1075 and E. coli pSB401) and was confirmed by measuring dose dependent inhibition of proteolytic activity and pyocyanin production in P. aeruginosa PAO1. The obtained results showed the co-existence of QS and QSI in S. spinosulus, a complex network which may mediate the orchestrated function of the microbiome within the sponge holobiont.

Lithium-rich layered oxides is one of the most perspective candidates for cathode materials of lithium ion battery, because of its high discharge capacity. However, there are some disadvantages of uneven composition, voltage decay, and poor rate capacity, which are closely related to the preparation method. Here, 0.5Li2MnO3·0.5LiMn0.8Ni0.1Co0.1O2 were successfully prepared by sol-gel and oxalate co-precipitation methods. A systematic analysis of the materials shows that the 0.5Li2MnO3·0.5LiMn0.8Ni0.1Co0.1O2 prepared by the oxalic acid co-precipitation method has the most stable layered structure and the best electrochemical performance. The initial discharge specific capacity is 261.6 mAh·g-1 at 0.05 C, and the discharge specific capacity is 138 mAh·g-1 at 5 C. The voltage decay is only 210 mV, and the capacity retention is 94.2% after 100 cycles at 1 C. The suppression of voltage decay can be attributed to the high nickel content and uniform element distribution. In addition, tightly packed porous spheres help to reduce lithium ion diffusion energy and improve the stability of the layered structure, thereby improving cycle stability and rate capacity. This conclusion provides a reference for designing high energy density lithium-ion batteries.

Li-rich layered oxide cathode materials have become one of the most promising cathode materials for high-energy-density lithium-ion batteries owning to its high theoretical specific capacity, low cost, high operating voltage and environmental friendliness. Yet they suffer from severe capacity and voltage attenuation during prolong cycling, which blocks their commercial application. To clarify these causes, we synthesize 0.5Li2MnO3·0.5LiNi0.8Co0.1Mn0.1O2 (LL-811) with high-nickel-content cathode material by a solid-sate complexation method, and it manifests a lot slower capacity and voltage attenuation during prolong cycling compared to LL-111 and LL-523 cathode materials. The capacity retention at 1C after 100 cycles reaches to 87.5% and the voltage attenuation after 100 cycles is only 0.460 V. Combining X-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscopy (TEM), it indicates that increasing the nickel content not only stabilizes the structure but also alleviates the attenuation of capacity and voltage. Therefore, it provides a new idea for designing of Li-rich layered oxide cathode materials that suppress voltage and capacity attenuation.

Copper-based nanoparticles were synthesized using the glycine–nitrate process (GNP) by using copper nitrate trihydrate [Cu(NO₃)₂‧3H₂O] as the main starting material and glycine [C₂H₅NO₂] as the complexing and incendiary agent. The as-prepared powders were characterized through X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) analysis, X-ray photoelectron spectroscopy, and scanning electron microscopy. Using Cu(NO₃)₂.3H₂O as the oxidizer (N) and glycine as fuel (G), we obtained CuO, mixed-valence copper oxides (CuO + Cu₂O, G/N = 0.3–0.5), and metallic Cu (G/N = 0.7). The XRD and BET results indicated that increasing the glycine concentration (G/N = 0.7) and reducing particle surface area increased the yield of metallic Cu. The effects of varying reaction parameters such as catalyst activity, catalyst dose, and H₂O₂ concentration on nonylphenol-9-polyethoxylate (NP9EO) degradation were assessed. With a copper‐based catalyst in a heterogeneous system, the NP9EO and total organic carbon removal efficiencies were 83.1% and 70.6%, respectively, under optimum operating conditions (pH, 6.0; catalyst dose, 0.3 g/L; H₂O₂ concentration, 0.05 mM). The results suggested that removal efficiency increased with an increase in H₂O₂ concentration but decreased when the H₂O₂ concentration exceeded 0.0.5 mM. Furthermore, the trend of photocatalytic activity was as follows: G/N = 0.5 > G/N = 0.7 > G/N = 0.3. The G/N = 0.5 catalysts showed the highest photocatalytic activity and resulted in 94.6% NP9EO degradation in 600 min.

Geometallurgy has become an important toll to predict the process behavior of the ores, and to decrease the production risks cause by variability of geological settings. In this paper geometallurgical index for grinding properties of the ore has investigated. In a comprehensive research at Sarcheshmeh porphyry copper mine, geological features, what were supposed to affect the main process responses including product’s grade-recovery, and plant’s throughput, were subjected to investigate as the possible geometallurgical indexes. The rock breakage variability, in terms of a ball mill grinding circuit and its effects on the plant throughput and energy consumption are presented. Ninety samples were collected based on geological features including lithology, hydrothermal alteration, and geological structures. The samples were characterized using XRD, XRF, and electron and optical microscopy. A simulated test method for Bond ball mill work index (BWI) was used to perform the comminution test. The results showed BWI values vary from 5.67 kWh/t to 20.21 kWh/t. Examination of the possible correlations between BWI and the geological features showed that the key geological feature related to comminution variability is lithology. In addition, the hydrothermal alteration would be an effective parameter in the period that the plant is fed with a single lithology

As a part of our ongoing effort in the search for promising antileishmanial agents based on the thiochroman scaffold, we prepared a series of substituted 2H-thiochromenes. Thirty-three compounds were evaluated against intracellular amastigotes forms of L. (V) panamensis. Twelve compounds were active with EC₅₀ values lower than 40 μM, and among those three compounds displayed the highest antileishmanial activity with EC₅₀ values below 10 uM. Cytotoxicity was determined against human U-937 macrophages; thus, compounds having electrophilic alkenes (α,β-unsaturated carbonyl, or nitriles) displayed the highest antileishmanial activity but also moderate to high cytotoxicities. Based on SAR analysis, compounds 8d and 10, which differ only in the hydroxy group at C4, were selected as the most promising compounds in this library because good antiparasitic activity and Selectivity Index.

Cellular substructure has been widely observed in the sample fabricated by laser powder bed fusion, while its growth direction and the crystallographic orientation have seldom been studied. This research tries to build a general model to construct the substructure from its two-dimensional morphology. All the three Bunge Euler angles to specify a unique growth direction are determined, and the crystallographic orientation corresponding to the growth direction is also obtained. Based on the crystallographic orientation, the substructure in the single track of austenitic stainless steel 316L is distinguished between the cell-like dendrite and the cell. It is found that, with the increase of scanning velocity, the substructure transits from cell-like dendrite to cell. When the power is 200 W, the critical growth rate of the transition in the single track can be around 0.31 ms^-1.

A Zn(II) perchlorate complex has been prepared and characterized by single X-ray crystallography, nuclear magnetic resonance spectroscopy, thermogravimetric analysis, infrared spectroscopy, elemental analysis, and UV-vis spectroscopy. The complex crystallizes in the monoclinic space group P21/c (Z = 4) with a pentacoordinated zinc center. Interestingly, the Zn complex was found be to a potential fluorophore that could sense acetone and other ketones with high selectivity and sensitivity.

Protoflavones, a rare group of natural flavonoids with a non-aromatic B-ring, are best known of their antitumor properties. The protoflavone B-ring is a versatile moiety that may be explored for other pharmacological purposes, but common cytotoxicity of these compounds is a limitation to such efforts. Protoapigenone was previously found to be active against the lytic cycle of Epstein-Barr virus (EBV). Further, the 5-hydroxyflavone moiety is a known pharmacophore against HIV-integrase. The aim of this work was to prepare a series of less cytotoxic protoflavone analogs, and to study their antiviral activity against HIV and EBV. Twenty-seven compounds including 18 new derivatives were prepared from apigenin through oxidative de-aromatization and subsequent continuous-flow hydrogenation, deuteration, and/or 4′-oxime formation. One compound was active against HIV at the micromolar range, and 3 compounds showed significant activity against the EBV lytic cycle at the medium-low nanomolar range. Among these, protoapigenone 1′-O-isopropyl ether (6) was identified as a promising lead due to its 73-times selectivity of its antiviral over its cytotoxic effect, which exceeds that of protoapigenone by 2.4-times. Our results open new opportunities to design new, potent and safe anti-EBV agents based on the natural protoflavone moiety.

Magnetic iron oxide particles are used for in vitro diagnostics for nearly 40 years. Due to their unique physical, chemical, thermal and mechanical properties, as well as biocompatibility and low toxicity in the human body, iron oxide nanoparticles have been used in many biomedical applications, such as contrast agents for magnetic resonance imaging, carriers for controlled drug delivery and immunoassays, but also in magnetic hyperthermia. Our aim is to investigate the effect of pressure and temperature on the structural, thermal and magnetic properties of iron oxide nanomaterials prepared by hydrothermal synthesis. Iron oxide nanoparticles were synthesized at temperatures of 100-200°C and pressures of 20-1000 bar. It has been found that pressure influences the type of iron oxide crystalline phase. Thus, for lower pressure values (< 100 bar), iron oxide is predominantly formed as hematite, while at pressures > 100 bar, the major crystalline phase is goethite. The complex thermal analysis revealed the polymorphic changes of iron oxides at different temperatures. The existence of specific magnetite and hematite phases in all thermally treated samples are evidenced through the specific Verwey and Morin transitions highlighted by ZFC-FC (Zero Field Cooled-Field Cooled) measurements, whereas their relative content is precisely provided by Mössbauer spectroscopy.

The development of biosensors with high sensitivity and low-detection limits provides a new direction for medical and personal care. Graphene and graphene derivatives have been used to prepare various types of biosensors due to their excellent sensing performance (e.g. high specific surface area, extraordinary electronic properties, electron transport capabilities and ultrahigh flexibility). This perspective review focuses on graphene-based biosensors for quantitative detection of cancer related biomarkers such as DNA, miRNA, small molecules and proteins by integrating with different signal outputting approaches including fluorescent, electrochemistry, surface plasmon resonance, surface enhanced Raman scattering etc. The article also discussed their challenges and potential solutions along with future prospects.

In this review, we discuss novel natural products discovered within the last decade that are reported to have antifungal activity against pathogenic species. Nearly a hundred natural products were identified that originate from bacteria, alga, fungi, sponges and plants. Fungi were the most prolific source of antifungal compounds discovered during the period of review. The structural diversity of these antifungal leads encompasses all the major classes of natural products including polyketides, shikimate metabolites, terpenoids, alkaloids and peptides.

Monitoring coffee quality as a means of detecting and preventing economically motivated fraud is an important aspect of international commerce today. Therefore, there is a compelling need for rapid high throughput validated analytical techniques such as quantitative proton NMR spectroscopy for screening and authenticity testing. For this reason, we sought to validate an NMR spectroscopic method for routine screening of coffee for quality and authenticity. A factorial experimental design was used to investigate the influence of NMR device, extraction time and nature of coffee on the content of caffeine, 16-O-methylcafestol (OMC), kahweol, furfuryl alcohol and 5-hydroxymethylfurfural (HMF) in coffee. The method was successfully validated for specificity, selectivity, sensitivity and linearity of detector response. The proposed method produced satisfactory precision for all analytes in roasted coffee, except for kahweol in canephora (robusta) coffee. The proposed validated method may be used for routine screening of roasted coffee for quality and authenticity control, as its applicability was demonstrated during the recent OPSON VIII Europol-Interpol operation on coffee fraud control.

Non-enzymatic glucose sensing is a crucial field of study because of the current market demand. This study proposes a novel design of glucose sensor with enhanced selectivity and sensitivity by using graphene Schottky diodes, which is composed of Graphene/Platinum Oxide/n-Silicon heterostructure. The sensor was tested with different glucose concentrations and interfering solutions to investigate its sensitivity and selectivity. Different structures of the device were studied by adjusting the platinum oxide film thickness to investigate its catalytic activity. It was found that the film thickness plays a significant role in the efficiency of glucose oxidation and hence in overall device sensitivity. Moreover, theoretical investigations were conducted using Density Function Theory (DFT) to better understand the detection method and the origins of selectivity. The working principle of the sensors puts it in a competitive position with other non-enzymatic glucose sensors. DFT calculations provided a qualitative explanation of the charges distributed across the graphene sheet within a system of a platinum substrate with D-glucose molecules above. The proposed graphene/PtO/n-Si heterostructure has proven to satisfy these factors, which opens the door for further developments of more reliable non-enzymatic glucometers for continuous glucose monitoring systems.

In the search of potent α-amylase inhibitors, we have synthesized seventeen derivatives of 2-mercaptobenzimidazole bearing sulfonamide (1-17) and evaluated for their α-amylase inhibitory potential. All compounds display a variable degree of α-amylase activity having IC50 values ranging between 0.90 ± 0.05 to 11.20 ± 0.30 µM when compared with the standard drug acarbose having IC50 value 1.70 ± 0.10 µM. Compound 1, 2, 11, 12 and 14 having IC50 values 1.40 ± 0.10, 1.30 ± 0.05, 0.90 ± 0.05, 1.60 ± 0.05 and 1.60 ± 0.10 µM respectively were found many folds better than the standard drug acarbose. The remaining analogs showed good inhibitory potentials. All the synthesized compounds were characterized by HREI-MS, 1H and 13C-NMR. Structure activity relationship (SAR) has been recognized for all newly synthesized analogs. Through molecular docking study, binding mode of active analogs with α-amylase enzyme was confirmed.

In our tactic to construct bio-active molecules, a series of novel pyrimido[2,1-c][1,2,4]triazine-3,4-diones based heterocycles, were synthesized and evaluated for their in vitro antimicrobial impacts. The exploratory bioassay results declared that, the majority of the evaluated compounds exhibited considerable anti-microbial activity comparable to the reference drugs. Conjugates 15j, 15f, 15i, 15h, 15g and 15a were found to be the most potent antibacterial, indicating that conjugates bearing electron-attracting substituents exhibited higher potency than these with electron-releasing substituents.

A novel solution-processed graphene-based material was synthesized by treating graphene oxide (GO) with 2,5,7-trinitro-9-oxo-fluorenone-4-carboxylic acid (TNF-COOH) moieties, via simple synthetic routes. The yielded molecule N-[(carbamoyl-GO)ethyl]-N’-[(carbamoyl)-(2,5,7-trinitro-9-oxo-fluorene)] (GO-TNF) was thoroughly characterized and it was shown that it presents favorable highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels to function as a bridge component between the polymeric donor poly({4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl] thieno[3,4-b]thiophenediyl}) (PTB7) and the fullerene derivative acceptor [6,6]-phenyl-C₇₁-butyric-acid-methylester (PC₇₁BM). In this context, a GO-TNF based ink was prepared and directly incorporated within the binary photoactive layer, in different volume ratios (1-3% ratio to the blend), for the effective realization of inverted ternary organic solar cells (OSCs) of the structure ITO/PFN/PTB7:GO-TNF:PC₇₁BM/MoO₃/Al. The addition of 2% v/v GO-TNF ink led to a champion power conversion efficiency (PCE) of 8.71% that was enhanced by ~13% as compared to the reference cell.

Molecular dynamics simulations were carried out to investigate the atomic structure of a model Cu64Zr36 bulk metallic glass (BMG). It is found that the amount of icosahedral content of the system is significantly increased in a well relaxed structure. While we considered four connection types of vertex-, edge-, face-, and volume-sharing, the huge cluster in the relaxed samples mainly involve volume-type connection and exhibits a remarkable athermal plasticity that great stiffness and great yield strength compared to the as-quenched samples. In addition, the bond-angle distribution of annealed sample shows sharp peaks at specific bond angles which is an evidence of crystallized Laves-phase formed by icosahedral atoms, however the peaks are to be broaden after loading, which indicates decreasing amount of icosahedral content and their shape distortion. These results suggest that icosahedral content in a bulk metallic glasses plays a key role to determine the mechanical properties such as rigidity and maximum stress carrying capacity.

In this paper we review dynamics and roughness of bonds in proteins on example of albumin, that is important from the physiological point of view. We have performed computer simulations of albumin chain. Statistics were collected by performing many simulations realizations for each experimental setting. We concentrate on hydrogen bonds, cation-π and π- π interactions and NP contacts. Histograms of hydrogen bonds length are positively skewed in contrary to histograms of interactions and HP contacts that are negatively skewed. Scaling exponents of power spectra of energies of bonds / interactions /contacts are in range -0.2 to -0.5 and significantly differ between various hydrogen bonds or interactions. Varying scaling of such spectra can be used to classify between distinct bonds or contacts. Concerning particular amino-acids, largest amount of HBO H20 bonds are between Glutamate (GLU) amino-acids and water particle, while large amount of HBO bonds are formed with Lysine (LYS). For HP contacts the mayor role plays Phenylalanine (PHE) and Leucine (LEU) amino-acids. From decay curves HBO H2O bonds decays in fastest rate, while HBO bonds and HP contacts at slowest rate. We present as well decay curves of bonds formed by particular amino-acids, that gives interesting results.

I demonstrate that the ionization energy (IE) and the electron affinity (EA) of organic molecular crystals can be predicted from first-principles. Here, I describe the induced electronic polarization and the electrostatic effects upon crystalline IE and EA. I also demonstrate that the electronic polarization mainly originates from the screened coulomb interaction inside the crystalline bulk phase, and that the electrostatic contribution to IE and EA crucially depends on the orientation of the molecule at the surface. The former is well described by the GW approximation, while the latter is reasonably estimated by the difference in frontier orbital energy between the gas phase and the surface at the level of a generalized gradient approximation to the density functional theory. The present methodology enables to demonstrate the impact of the electrostatic effect upon the energy level of the injected charge at a multi-monolayer surface of an organic semiconductor thin film.

The transport of indium(III), from HCl solutions, across a supported liquid membrane in flat-sheet configuration was investigated, being the carrier the ionic liquid HA324H⁺Cl^- (derived from the tertiary amine Hostarex A324 and hydrochloric acid). Different variables affecting the metal transport: hydrodynamic conditions in the source and receiving phases, metal and HCl concentrations in the source phase, and carrier concentration in the membrane phase, were investigated. Also the transport of indium(III) using carriers of various nature: ionic liquids, alcohol, ketone, phosphine oxide, etc., was compared. The metal transport was modelled describing the transport mechanism as: diffusion across the source diffusion layer, a fast interfacial chemical reaction, and diffusion of the InCl₄^--carrier complex through the membrane support. Diffusional parameters for the transport of indium(III), from the experimental data and the model, were estimated.

Natural fibers are a gift from nature that we yet fully utilized until now. It can be classified into several groups and bast fibers are the group having the most promising performance when reinforced in polymer composites. However, numerous factors have been reported that influences mechanical properties of fiber reinforcements in the composite. In this review, bast fiber retting process and the effect of enzymatic retting on fiber and fibers reinforced polymer composites have been discussed and reviewed for the latest researches. Retting precedes mechanical processing (i.e. scutching) of the fiber from the stem and is essential for reduction of fiber breakage. All retting methods except chemical retting process are involving secretes of enzymes by bacteria or fungi under controlled (enzymatic retting) or random conditions (water and dew retting). Besides, enzymatic retting is claimed to have more environmentally friendly wastewater products, shorter retting period and controllable fiber biochemical components under mild incubation conditions. This review comprehensively assesses the enzymatic retting process for producing high-quality bast fiber and will become a reference for future development on bast fiber reinforced polymer composites.

The present study aimed at investigating the influence of the concentration of sodium silicate and sodium hexametaphosphate on the dispersion of an aqueous kaolinitic clay slurry regarding further use for the tape casting process. The zeta potential of the kaolinitic clay slurry matched the requirements for tape casting. The addition of magnesite in the kaolinitic slurries tended to increase the zeta potential towards the required limit values. Despite, the further addition of surfactants allowed improving the zeta potential in agreement with the tape casting conditions. Accordingly, the rheological behavior, under continuous and oscillatory flow conditions, of various mixtures of magnesite and a kaolinitic clay was studied. Regarding the pH and the zeta potential measurements, the E–F attraction prevailed at low pH value, and F–F or E–E attraction was predominant at high pH value. All slurries exhibited a shear thinning behavior, which was well-correlated by Herschel–Bulkley model. It appeared that the best stability for the kaolinitic clay slurries was obtained while using 0.4 mass% and 1.2 mass% of sodium hexametaphosphate and sodium silicate respectively. An increase in the magnesite concentration above 6 mass% led to a complex behavior with low cohesion energy due to the occurrence of soluble complexes.

The isolation and characterization of chitin (CHI) obtained from Vespa velutina (CHIVV) is described. Moreover, a trapping procedure is presented to selectively catch the invasive species. The chitin contents of dry Vespa velutina was observed to be 11.7 %. The physicochemical properties of CHIVV was characterized by Fourier transform infrared spectroscopy (FTIR), solid-state NMR (ssNMR), elemental analysis (EA), scanning electron microscopy (SEM) and thermogravimetric analysis (TG). Obtained CHIVV is close to pure (43, 47% C, 6.94% H, and 6.85% N) and full acetylated with a value of 95.44%. Also, lifetime and kinetic parameters such as activation E and the frequency factor A using model-free and model-fitting methods, were determined. For CHIVV the solid state mechanism that follows the thermodegradation is of type F2 (Random nucleation around two nuclei). Vespa velutina chitin should not be used at temperatures above 60ºC, since its half-life would be only one year, and from an industrial point of view it would not be profitable. Based on certain factors such as the current and probable continued abundance of Vespa velutina and the quality of the product obtained, the invasive Asian hornet is a promising alternative source of chitin.

A variety of myricetin derivatives bearing ferulic acid amide scaffolds were designed and synthesized. The structures of all title compounds were determined by 1 H NMR, 13 C NMR, 19 F NMR and HRMS. Preliminary bioassays suggested that some of the target compounds exhibited remarkable antiviral activities. In particular, compound 4l possessed significant protection activity against tobacco mosaic virus (TMV), with an half maximal effective concentration (EC50) value of 196.11 μg/mL, which was better than commercial agent ningnamycin (447.92 μg/mL). Meanwhile, microscale thermophoresis (MST) indicated that compound 4l have strong binding capability to tobacco mosaic virus coat protein (TMV-CP) with dissociation constant (Kd) values of 0.34 μmol/L, which was better than ningnamycin (0.52 μmol/L). These results suggest that novel myricetin derivatives bearing ferulic acid amide scaffolds may be considered as an activator for antiviral agents.

Monolayered MoS₂ is energetically most stable when it has a 1H phase, but 1H to 1T phase transition (1H→1T) is easily realized by various ways. Even though magnetic moment is not observed during 1H1T, 0.049 µB/MoS₂ is obtained in local 1T phase; 75% 2H and 25% 1T phases are mixed in (2×2) supercell. Furthermore, non-negligible magnetocrystalline anisotropy (MCA) energy is occured. Most magnetic moment as well as MCA are originated by 1T phased Mo atom5 in the supercell, while electronic structures of other atoms are similar to non-magnetic. Due to this, magnetic/non-magnetic boundary is created in the monolayered MoS2. Our result suggests that MoS₂ can be applied for spintronics such as a spin transistor.

This paper outlines our effort on optimizing Pulsed Magneto-Oscillation (PMO) design in order to improve the efficiency of ingot manufacturing under PMO. Our calculation and experiment provided optimized PMO coil design and special configuration. Our optimized PMO design offered us a device that enabled the operator to examine and operate the melt without losing the efficiency. In one of the designs, the equipment even refined the grain sizes. Our work also showed an optimized distance range between the coil and the melt surface that maximized the refinement effects.

A variety of myricetin derivatives bearing ferulic acid amide scaffolds were designed and synthesized. The structures of all title compounds were determined by 1 H NMR, 13 C NMR, 19 F NMR and HRMS. Preliminary bioassays suggested that some of the target compounds exhibited remarkable antiviral activities. In particular, compound 4l possessed significant protection activity against tobacco mosaic virus (TMV), with an half maximal effective concentration (EC50) value of 196.11 μg/mL, which was better than commercial agent ningnamycin (447.92 μg/mL). Meanwhile, microscale thermophoresis (MST) indicated that compound 4l have strong binding capability to tobacco mosaic virus coat protein (TMV-CP) with dissociation constant (Kd) values of 0.34 μmol/L, which was better than ningnamycin (0.52 μmol/L). These results suggest that novel myricetin derivatives bearing ferulic acid amide scaffolds may be considered as an activator for antiviral agents.

Opium poppy (Papaver somniferum L.) is an ancient medicinal plant producing pharmaceutically important benzylisoquinoline alkaloids. In the present work we focused on the study of enzyme lipoxygenase (LOX, EC 1.13.11.12) from opium poppy cultures. LOX is involved in lipid peroxidation and lipoxygenase oxidation products of polyunsaturated fatty acids have a significant role in regulation of growth, development and plant defence responses to biotic or abiotic stress. The purpose of this study was to isolate and characterize LOX enzyme from opium poppy callus cultures. LOX was purified by ammonium sulphate precipitation followed by hydrophobic chromatography using Phenyl-Sepharose CL-4B and hydroxyapatite chromatography using HA Ultrogel sorbent. SDS-PAGE analysis and immunoblotting revealed that LOX from opium poppy cultures was a single monomeric protein showing the relative molecular weight of 83 kDa. To investigate the positional specificity of the LOX reaction, purified LOX was incubated with linoleic acid and the products were analysed by high-performance liquid chromatography. LOX converted linoleic acid primarily to 13-hydroperoxy-(9Z,11E)-octadecadienoic acids (78%) and to a lesser extent to 9-hydroperoxy-(10E,12Z)-octadecadienoic acids (22%). Characterization of LOX from opium poppy cultures provided valuable information in understanding of LOX involvement in regulation of signalling pathways leading to biosynthesis of secondary metabolites with significant biological activity.

Synthetic chalcomenite-type cupric selenite CuSeO₃∙2H₂O has been studied at room temperature under compression up to pressures of 8 GPa by means of single-crystal X-ray diffraction, Raman spectroscopy, and density-functional theory. According to X-ray diffraction, the orthorhombic phase undergoes an isostructural phase transition at 4.0(5) GPa with the thermodynamic character being first-order. This conclusion is supported by Raman spectroscopy studies which have detected the phase transition at 4.5(2) GPa and by the first-principles computing simulations. The structure solution at different pressures has provided information on the change with pressure of unit-cell parameters as well as on the bond and polyhedral compressibility. A Birch-Murnaghan equation of state has been fitted to the unit-cell volume data. We found that chalcomenite is highly compressible with a bulk modulus of 42 – 49 GPa. The possible mechanism driving changes in the crystal structure is discussed, being the behavior of CuSeO₃∙2H₂O mainly dominated by the large compressibility of the coordination polyhedron of Cu. On top of that, an assignation of Raman modes is proposed based upon density-functional theory and the pressure dependence of Raman modes discussed. Finally, the pressure dependence of phonon frequencies is also reported.

The formation of high-melting-point Cu₆Sn₅ interconnections is crucial to overcome the collapse of Sn-based micro-bumps and produce reliable intermetallic interconnections in three-dimensional (3D) package. However, because of the multiple reflows in 3D package manufacturing, Cu₆Sn₅ interconnections will experience the cyclic polymorphic transitions in the solid state. The repeated and abrupt change in the Cu₆Sn₅ lattice due to the cyclic polymorphic transitions can cause extreme strain oscillations, producing damages at the surface and in the interior of the Cu₆Sn₅ matrix. Moreover, because of the polymorphic-transition-induced grain splitting and superstructure phase formation, the reliability of Cu₆Sn₅ interconnections will thus face great challenges in 3D package. In addition, the Cu₆Sn₅ polymorphic transition is structure-dependent, and the η′↔η polymorphic transition will occur at the surface while the η′↔ηs↔η polymorphic transition will occur in the deep matrix. Our results can provide in-depth understandings of structural evolution and damage mechanism of Cu₆Sn₅ interconnections in real 3D package manufacturing.

Highly sensitive multicomponent materials designed for the recognition of hazardous compounds request a detailed knowledge of interfacial chemistry. It is a key parameter in the construction of the sensing (macro)molecular architectures. In this work, multi-walled carbon nanotubes (in short, CNTs) were deposited on diazonium-modified flexible ITO electrodes prior to electropolymerization of pyrrole. This three step process, including diazoniumelectroreduction, deposition of CNTs and electropolymerization, provided adhesively bonded polypyrrole-wrapped CNT composite coatings on aminophenyl-modified flexible ITO sheets. The aminophenyl (AP) groups were attached to ITO by electroreduction of the in situ generated aminobenzenediazonium compound in aqueous, acidic medium. For the first time, polypyrrole (PPy) was electrodeposited in the presence of both benzenesulfonic acid (dopant) and ethylene glycol-bis(2-aminoethylether)-tetraacetic acid (EGTA) which acts as a chelator. The flexible electrodes were characterized by XPS, Raman and scanning electron microscopy (SEM) which provided strong supporting evidence for the wrapping of CNTs by the electrodeposited PPy. Indeed, the diameter of the nanotubes increased from 2-9 nm to ~24-35 nm for one voltammetric cycle and further to ~29-45 nm for 5 cycles. The PPy/CNT/NH2-ITO films generated by this strategy exhibit significantly improved stability and higher conductivity compared to a similar PPy coating without any embedded CNTs as assessed by from electrochemical impedance spectroscopy measurements. The potentiometric response was linear in the 10^-8−3×10^-7 mol.L^-1Pb(II) concentration range and the detection limit was 2.9×10^-9 mol.L^-1 at S/N=3. The EGTA was found to drastically improve selectivity forPb(II) over Cu(II). To account for this improvement, density functional theory (DFT) was employed to calculate the EGTA-metal ion interaction energy which was found to be -374.6 and -116.4 kJ/mol for Pb(II) and Cu(II), respectively, considering solvation effects. This work demonstrates the power of a subtle combination of diazonium coupling agent, CNTs, chelators and conductive polymers to design high-performance electrochemical sensors for environmental applications.