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Preprint ARTICLE | doi:10.20944/preprints202311.1027.v1

Tapioca Starch Improves the Quality of Virgatus nemipterus Surimi Gel by Enhancing the Molecular Interaction in the Gel System

Xiaobing Huang, Pengkai Wang, Chunyong Song, Huanta Ma, Pengzhi Hong, Qingguan Liu, Chunxia Zhou

Subject: Chemistry And Materials Science, Food Chemistry Keywords: Surimi gel; tapioca starch; physicochemical properties; microstructure; molecular interaction

Online: 15 November 2023 (14:42:03 CET)

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Preprint ARTICLE | doi:10.20944/preprints202311.0363.v1

Phylogeography of Two Enigmatic Sulphur Butterflies, Colias mongola Alphéraky, 1897 and Colias tamerlana Staudinger, 1897 (Lepidoptera, Pieridae), with Relations to Wolbachia Infection

Nazar A. Shapoval, Alexander V. Kir’yanov, Anatoly V. Krupitsky, Roman V. Yakovlev, Anna E. Romanovich, Jing Zhang, Qian Cong, Nick V. Grishin, Margarita G. Kovalenko, Galina N. Shapoval

Subject: Biology And Life Sciences, Insect Science Keywords: Colias; DNA barcoding; Lepidoptera; molecular taxonomy; PCR screening; Wolbachia

Online: 6 November 2023 (14:54:07 CET)

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Preprint ARTICLE | doi:10.20944/preprints202310.0220.v1

Lily Database: A Comprehensive Genomic Resource for the Liliaceae Family

Manosh Kumar Biswas, Sathish kumar Natarajan, Dhiman Biswas, Jewel Howlader, Jong-In Park, Ill-Sup Nou

Subject: Biology And Life Sciences, Horticulture Keywords: Genetic diversity; Germplasm; molecular markers; transcription factors; DEGs; genes.

Online: 4 October 2023 (09:03:49 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202310.0151.v1

Comparative Physiological and Transcriptome Analysis of Crossostephium chinense Reveals Its Molecular Mechanisms of Salt Tolerance

Yuxin Wang, Miao Liu, Ziyu Guo, Yilin Liang, Yufan Lu, Yuxian Xu, Ming Sun

Subject: Biology And Life Sciences, Horticulture Keywords: salt stress; Crossostephium chinense; ABA signaling transduction; molecular mechanism

Online: 3 October 2023 (11:13:36 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202309.2178.v1

Expression, characterisation, homology modelling and molecu-lar docking of a novel M17 family leucyl-aminopeptidase from Bacillus cereus CZ

Jie Liu, Tangbing Cui

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: leucyl-aminopeptidase; Bacillus cereus; expression; homology modeling; molecular docking

Online: 2 October 2023 (11:18:37 CEST)

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Preprint REVIEW | doi:10.20944/preprints202307.0673.v2

Immunopathogenesis of Orthopoxviridae: Insights into Immunology from Smallpox to Monkeypox (Mpox)

Brent Brown, Chinua Imarogbe, Ingo Fricke, Alexander Gonzalez, Pascal Mensah

Subject: Medicine And Pharmacology, Immunology And Allergy Keywords: Orthopoxvirus; Molecular; Health; Immunology; Monkeypox; Smallpox; Innate; Adaptive; Cells

Online: 12 September 2023 (02:45:52 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202308.1208.v1

Complete Mitochondrial Genome Sequencing of the Calanoid Copepod Bestiolina similis (Sewell, 1914) from the Chennai Coast

Sivakumar Kandhasamy, MD Anwar Nawaz, Abdus Saboor

Subject: Biology And Life Sciences, Ecology, Evolution, Behavior And Systematics Keywords: Mitochondrial genome; Calanoida; Arthropod phylogeny; Molecular taxonomy; Chennai coast

Online: 16 August 2023 (11:18:22 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202308.0975.v1

H(N3)dap (Hdap = 2,6-diaminopurine) Recognition by Cu₂(EGTA): Structure, Physical Properties and DFT-Calculations of [Cu₄(μ-EGTA)₂(μ-H(N3)dap)₂(H₂O)₂]·7H₂O

Homa Mousavi, María Eugenia García-Rubiño, Duane Choquesillo-Lazarte, Alfonso Castiñeiras, Antonio Frontera, Juan Niclós-Gutiérrez

Subject: Chemistry And Materials Science, Inorganic And Nuclear Chemistry Keywords: Diaminopurine; Molecular recognition; supramolecular chemistry; Cu-chemistry; DFT calculations

Online: 14 August 2023 (04:17:50 CEST)

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Preprint REVIEW | doi:10.20944/preprints202308.0768.v1

Adipose Tissue, Non-communicable Diseases and Physical Exercise: An Imperfect Triangle.

Francisco A Monsalve, Daniel R Gonzalez, Barbra Fernández Tapia, Fernando Delgado López

Subject: Medicine And Pharmacology, Endocrinology And Metabolism Keywords: adipose tissue; adipocytokines; overweight; obesity; molecular mechanism; treatments; myocyotokines

Online: 10 August 2023 (05:04:41 CEST)

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Adipose tissue has acquired considerable importance due to its role in maintaining body homeostasis. Beyond storing energy, adipose tissue is essential in numerous processes of energy metabolism, food intake, endocrine and immunological functions as well as neromodulatory functions by secreting hormones that participate in the regulation of homeostasis and being responsive to soluble proteins secreted by other tissues. An imbalance of these functions will generate structural and functional changes in the adipose tissue, favouring the secretion of deleterious adipocytokines that benefit a pro-inflammatory state, allowing the development of metabolic and cardiovascular diseases. Obesity is a disease that has increased rapidly in recent decades and is caused by environmental, hormonal, and genetic factors, which probably work in combination. Environmental factors that contribute to the increase in obesity include decreased physical activity, associated with increased screen time, increased accessibility and consumption of foods rich in fats and sugars. Weight loss should be recommended for all obese patients and overweight patients with comorbidities. For many patients who need to lose weight for medical reasons, the initial goal is to lose 5-10% of their body weight in the first 6 months. A common theme worldwide has been the development of professional guidelines for the control and treatment of obesity and in Chile, the Chilean Society of Metabolic and Bariatric Surgery led the process of adopting the adult obesity clinical practice guideline, which establishes changes in the approach to managing obesity as a chronic disease, with an emphasis on multifactorial lifestyle interventions that include dietary changes, increased physical activity, and behavioural modifications. Pharmacotherapy, medical devices, and bariatric surgery are other options for patients who need additional interventions, so the objective of this review is to know the pathophysiological mechanisms of obesity from its origin to the current treatments available for treatment.

Preprint ARTICLE | doi:10.20944/preprints202308.0177.v1

Benzylfentanyl as a Surrogate Template for Fentanyl-Selective Imprinted Polymers

Md Ragib Hasan, David A. Spivak

Subject: Chemistry And Materials Science, Polymers And Plastics Keywords: fentanyl, benzylfentanyl; molecularly imprinted polymer (MIP); narcotics; molecular recognition

Online: 2 August 2023 (09:53:58 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202307.2118.v1

Antioxidant, Collagenase Inhibitory and Antibacterial Effects of Bioactive Peptides Derived from Enzymatic Hydrolysate of Ulva australis

You-An Kang, Ye-Jin Kim, Sang-Keun Jin, Hwa-Jung Choi

Subject: Biology And Life Sciences, Biology And Biotechnology Keywords: multi-functional properties; U. australis hydrolysate; peptide; molecular docking

Online: 1 August 2023 (03:27:50 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202306.1190.v1

Decoding the Atomic Structure of Ga2Te5 PLD Films for Memory Applications using Diffraction and First-Principles Simulations

Andrey Tverjanovich, Chris J Benmore, Maxim Khomenko, Anton Sokolov, Daniele Fontanari, Sergei Bereznev, Maria Bokova, Mohammad Kassem, Eugene Bychkov

Subject: Chemistry And Materials Science, Electronic, Optical And Magnetic Materials Keywords: phase-change materials; synchrotron diffraction; first-principles molecular dynamics

Online: 16 June 2023 (08:26:05 CEST)

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Preprint REVIEW | doi:10.20944/preprints202306.0849.v1

Epigenetic Alterations That Are the Backbone of Immune Evasion in T-Cell Malignancies

Mihaela Andreescu

Subject: Medicine And Pharmacology, Hematology Keywords: Molecular biology; infectious diseases; clinical diagnostic; early detection; prognosis

Online: 12 June 2023 (14:31:24 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202306.0032.v1

Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies

Yinwen Wang, Fen Yang, Dongliang Yan, Yalin Zeng, Benzheng Wei, Jianzhong Chen, Weikai He

Subject: Biology And Life Sciences, Biophysics Keywords: BACE1; Alzheimer's disease; molecular dynamics simulations, SIE; MM-GBSA

Online: 1 June 2023 (04:57:06 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.2049.v1

Molecular Dynamics Modeling for the Elastic Moduli Determination of Polymer-SWCNT Composites

Aigul Shamsieva, Alexander Evseev, Irina Piyanzina, Oleg Nedopekin, Dmitrii Tayurskii

Subject: Physical Sciences, Condensed Matter Physics Keywords: carbon nanotube, polymer composite, molecular dynamics simulation, elastic modulus

Online: 30 May 2023 (05:01:48 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.1913.v1

Morphological and Functional Alterations of Zebrafish (Danio rerio) Liver after Exposure to Two Ecologically Relevant Concentrations of Lead

Rachele Macirella, Vittoria Curcio, Abdalmoiz I. M. Ahmed, Federica Talarico, Settimio Sesti, Enrique Paravani, Lucia Odetti, Marcello Mezzasalma, Elvira Brunelli

Subject: Biology And Life Sciences, Animal Science, Veterinary Science And Zoology Keywords: lead; liver; molecular biomarkers; morphological biomarkers; MTs; SOD; CAT

Online: 26 May 2023 (10:11:45 CEST)

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Preprint REVIEW | doi:10.20944/preprints202305.1725.v1

Molecular Insights into the Role of Gut Microbiota in Antibiotic Therapy Selection and Resistance Mitigation

Mihaela Andreescu

Subject: Medicine And Pharmacology, Hematology Keywords: Molecular biology; infectious diseases; clinical diagnostic; early detection; prognosis

Online: 25 May 2023 (03:34:18 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.1104.v1

Molecular Detection and Phylogenetic Analyses of Babesia spp. and Theileria spp. In Livestock in Bangladesh

Uday Kumar Mohanta, Boniface Chikufenji, Eloiza May Galon, Shengwei Ji, Zhuowei Ma, Shimaa Abd El‒Salam El‒Sayed, Aaron Edmond Ringo, Thanh Thom Do, Xuenan Xuan

Subject: Biology And Life Sciences, Parasitology Keywords: Babesia spp.; Theileria spp.; molecular detection; phylogeny; Livestock; Bangladesh

Online: 28 April 2023 (04:19:13 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202301.0288.v1

Perсhlozone Resistance in Clinical Isolates of Mycobacterium tuberculosis

Anastasia Ushtanit, Yulia Mikhailova, Ludmila Krylova, Dmitry Grigorash, Marina Makarova, Svetlana Safonova, Danila Zimenkov

Subject: Biology And Life Sciences, Immunology And Microbiology Keywords: tuberculosis; drug resistance; molecular determinants; perchlozone; ethionamide; isoniazid; thioacetozone

Online: 17 January 2023 (01:24:59 CET)

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Preprint ARTICLE | doi:10.20944/preprints202205.0349.v1

Screening and Identification of Novel Small Molecule Inhibitors against Mycobacterium tuberculosis Dihydrodipicolinate Synthase Enzyme using In Silico and In Vitro Methods

Anasuya Bhargav, Pratibha Chaurasia, Nikita V. Ivanisenko, Vladimir A. Ivanisenko, Bhupesh Taneja, Srinivasan Ramachandran

Subject: Biology And Life Sciences, Anatomy And Physiology Keywords: Docking; lead discovery; molecular dynamic simulation; tuberculosis; coupled assay

Online: 25 May 2022 (10:11:26 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202201.0095.v2

Theoretical DFT Study of the Antioxidant Activity of Five Plant Food Benzoic Acid Derivatives: Dearomatization and Stability of H Abstraction Radicals

Bienfait Kabuyaya Isamura, Issofa Patouossa, Isaac Kaba Elaka, Aristote Matondo, Pius Tshimankinda Mpiana

Subject: Chemistry And Materials Science, Theoretical Chemistry Keywords: antioxidant activity; eearomatization; frontier molecular orbital; fukui function f0; DFT

Online: 3 February 2022 (15:19:51 CET)

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Preprint REVIEW | doi:10.20944/preprints202112.0338.v1

Designing Climate-Smart Brinjal That Can Withstand a Variety of Environmental Conditions: A Perspective

Bandi Arpitha Shankar

Subject: Biology And Life Sciences, Anatomy And Physiology Keywords: Brinjal; Chlorogenic acid content; Climate smart; Breeding; Molecular markers

Online: 21 December 2021 (13:44:30 CET)

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Preprint ARTICLE | doi:10.20944/preprints202109.0178.v1

Colloidal Shear Thickening Fluids Using Variable Shaped Functional Star Particles: A Molecular Dynamics Study

Rofiques Salehin, Rongguang Xu, Stefanos Papanikolaou

Subject: Chemistry And Materials Science, Surfaces, Coatings And Films Keywords: molecular dynamics; functional particles; jamming; shear thickening; viscosity; diffusivity

Online: 9 September 2021 (11:45:32 CEST)

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Preprint REVIEW | doi:10.20944/preprints202108.0514.v1

Advances and Milestones of Radish Breeding: An Update

Anand Kumar, Prashant Kaushik

Subject: Biology And Life Sciences, Biology And Biotechnology Keywords: radish; breeding; interspecific hybridization; molecular breeding; genomics; genetic engineering

Online: 26 August 2021 (16:46:36 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202012.0770.v2

Targeting BRF2 in Cancer Using Repurposed Drugs

Behnam Rashidieh, Maryam Molakarimi, Ammar Mohseni, Simon Tria, Sriganesh Srihari, Rachael C. Adams, Pascal H.G. Duijf, Mathew Jones, Kum Kum Khanna

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: BRF2; cancer; molecular dynamics simulation; drug repurposing; drug discovery

Online: 16 July 2021 (11:40:34 CEST)

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Working Paper REVIEW

Molecular Mechanisms of Chemoresistance Induced by Cisplatin in NSCLC Cancer Therapy

Jolanta Kryczka, Jakub Kryczka, Karolina Czarnecka-Chrebelska, Ewa Brzeziańska-Lasota

Subject: Medicine And Pharmacology, Immunology And Allergy Keywords: Non–Small Cell Lung Cancer; cisplatin; chemoresistance; molecular mechanisms

Online: 14 July 2021 (11:25:13 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202106.0162.v1

Genetic Diversity and Population Structure of Capirona (Calycophyllum spruceanum Benth.) from the Peruvian Amazon Assessed by RAPD Markers

Carla Saldaña, Johan Cancan, Wilbert Cruz, Mirian Correa, Miriam Ramos, Eloy Cuellar, Carlos Arbizu

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: Amazon forest; capirona; molecular markers; genetic diversity; population structure

Online: 7 June 2021 (10:06:14 CEST)

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Working Paper ARTICLE

Phosphorylation, Mg-ADP, and Inhibitors Differentially Shape the Conformational Dynamics of the A-loop of Aurora-A

Zahra Musavizadeh, Alessandro Grottesi, Giulia Guarguaglini, Alessandro Paiardini

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: Aurora-A; Molecular dynamics simulation; Activation loop; Conformational dynamics

Online: 25 February 2021 (11:20:09 CET)

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Preprint ARTICLE | doi:10.20944/preprints202102.0427.v1

A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water Within a Glassy Polyetherimide

Andrea Correa, Antonio De Nicola, Giuseppe Scherillo, Valerio Loianno, Domenico Mallamace, Francesco Mallamace, Hiroshi Ito, Pellegrino Musto, Giuseppe Mensitieri

Subject: Chemistry And Materials Science, Biomaterials Keywords: molecular dynamics; diffusion; mass transport of water; polymer matrix

Online: 19 February 2021 (09:50:39 CET)

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Preprint ARTICLE | doi:10.20944/preprints202102.0264.v1

SARS-CoV-2 and the Secret of the Furin Site

Antonio R. Romeu, Enric Ollé

Subject: Computer Science And Mathematics, Mathematical And Computational Biology Keywords: SARS-CoV-2, RaTG13, Furin Site, Molecular Evolution, Bioinformatics.

Online: 10 February 2021 (15:46:12 CET)

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Preprint BRIEF REPORT | doi:10.20944/preprints202101.0416.v1

High Frequency of Viral Co-Detections in Acute Bronchiolitis

Hortense PETAT, Vincent GAJDOS, Francois ANGOULVANT, Pierre-Olivier VIDALAIN, Sandrine CORBET, Christophe MARGUET, Jacques BROUARD, Astrid VABRET, Meriadeg AR GOUILH

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: Respiratory Syncytial Virus, Molecular Diagnostic, Respiratory Viruses, Coronavirus, Bronchiolitis

Online: 21 January 2021 (12:12:25 CET)

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Preprint ARTICLE | doi:10.20944/preprints202012.0537.v1

Transferability of Molecular Potentials for 2D Molybdenum Disulphide

Marcin Maździarz

Subject: Chemistry And Materials Science, Biomaterials Keywords: 2D materials; MoS2; molecular potentials; DFT, elastic constants; phonons

Online: 21 December 2020 (15:55:33 CET)

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Preprint ARTICLE | doi:10.20944/preprints202012.0209.v1

Contrasting Epidemiology and Genetic Variation of Plasmodium vivax Infecting Duffy Negatives across Africa

Eugenia Lo, Gianluca Russo, Kareen Pestana, Daniel Kepple, Beka Raya Abargero, Ghyslaine Bruna Djeunang Dongho, Karthigayan Gunalan, Louis H Miller, Muzamil Mahdi Abdel Hamid, Delenasaw Yewhalaw, Giacomo Maria Paganotti

Subject: Biology And Life Sciences, Anatomy And Physiology Keywords: Plasmodium vivax; Duffy Negatives; Africa; Molecular epidemiology; Genetic relatedness

Online: 8 December 2020 (20:30:36 CET)

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Working Paper ARTICLE

Kullback–Leibler Divergence of a Freely Cooling Granular Gas

Alberto Megías, Andrés Santos

Subject: Physical Sciences, Acoustics Keywords: Kullback–Leibler divergence; granular gases; kinetic theory; molecular dynamics

Online: 8 October 2020 (10:43:55 CEST)

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Preprint REVIEW | doi:10.20944/preprints202010.0041.v1

The Human Coronaviruses (HCoVs) and the Molecular Mechanisms of SARS-CoV-2 Infection

Luigi Santacroce, Ioannis A. Charitos, Domenico M. Carretta, Emanuele De Nitto, Roberto Lovero

Subject: Medicine And Pharmacology, Pulmonary And Respiratory Medicine Keywords: Coronavirus, SARS-CoV-2, Pandemics, Molecular biology, Immunity, Pathology

Online: 2 October 2020 (13:24:16 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202006.0015.v1

Mycobacterium bovis Population Structure in Cattle and Local Badgers: Co-localisation and Variation by Farm Type

Georgina Milne, Adrian Allen, Jordon Graham, Raymond Kirke, Carl McCormick, Eleanor Presho, Robin Skuce, Andrew Byrne

Subject: Biology And Life Sciences, Animal Science, Veterinary Science And Zoology Keywords: Bovine tuberculosis; molecular epidemiology; spatial; badgers; MLVA; Northern Ireland

Online: 3 June 2020 (09:38:28 CEST)

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Working Paper ARTICLE

Characterization of the Common japonica-Originated Genomic Regions in the High Yielding Varieties Developed from Inter-Subspecific Crosses in Temperate Rice (Oryza sativa L.)

Jeonghwan Seo, So-Myeong Lee, Jae-Hyuk Han, Na-Hyun Shin, Yoon Kyung Lee, Backki Kim, Joong Hyoun Chin, Hee-Jong Koh

Subject: Biology And Life Sciences, Agricultural Science And Agronomy Keywords: rice; yield; HYV; Tongil; indica; japonica; SNP; molecular breeding

Online: 12 May 2020 (05:56:38 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202003.0172.v1

UV Irradiation and Near Infrared Characterization of Laboratory Mars Soil Analog Samples: the case of Phthalic Acid, Adenosine 5’-Monophosphate, L-Glutamic Acid and L-Phenylalanine Adsorbed onto the Clay Mineral Montmorillonite in the Presence of Magnesium Perchlorate

Teresa Fornaro, John Brucato, Giovanni Poggiali, Maria Angela Corazzi, Malgorzata Biczysko, Maguy Jaber, Dionysis Foustoukos, Robert Hazen, Andrew Steele

Subject: Physical Sciences, Astronomy And Astrophysics Keywords: molecular biosignatures; Mars; UV irradiation; infrared spectroscopy; life detection

Online: 10 March 2020 (14:10:19 CET)

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The search for molecular biosignatures at the surface of Mars is complicated by an intense irradiation in the mid- and near- ultraviolet (UV) spectral range for several reasons: (i) many astrobiologically relevant molecules are electronically excited by efficient absorption of UV radiation and rapidly undergo photochemical reactions; (ii) even though the penetration depth of UV radiation is limited, aeolian erosion continually exposes fresh material to radiation; and (iii) UV irradiation generates strong oxidants such as perchlorates that can penetrate deep into soils and cause subsurface oxidative degradation of organics.As a consequence, it is crucial to investigate the effects of UV radiation on organic molecules embedded in mineral matrices mimicking the martian soil, in order to validate hypotheses about the nature of the organic compounds detected so far at the surface of Mars by the Curiosity rover, as well as organics that will be possibly found by the next rover missions Mars 2020 and ExoMars 2020. In addition, studying the alteration of possible molecular biosignatures in the martian environment will help to redefine the molecular targets for life detection missions and devise suitable detection methods.Here we report the results of mid-UV irradiation experiments of Mars soil analog samples obtained adsorbing relevant organic molecules on a clay mineral that is quite common on Mars, i.e. montmorillonite, doped with 1 wt% of magnesium perchlorate. Specifically, we chose to investigate the photostability of a plausible precursor of the chlorohydrocarbons detected on Mars by the Curiosity rover, namely phthalic acid, along with the biomarkers of extant life L-phenylalanine and L-glutamic acid, which are proteomic amino acids, and adenosine 5’-monophosphate, which is a nucleic acid component.We monitored the degradation of these molecules adsorbed on montmorillonite through in situ spectroscopic analysis, investigating the reflectance properties of the samples in the Near InfraRed (NIR) spectral region. Such spectroscopic characterization of molecular alteration products provides support for two upcoming robotic missions to Mars that will employ NIR spectroscopy to look for molecular biosignatures, through the instruments SuperCam on board Mars 2020, ISEM, Ma_Miss and MicrOmega on board ExoMars 2020.

Preprint BRIEF REPORT | doi:10.20944/preprints202002.0242.v2

Potential Therapeutic Agents for COVID-19 Based on the Analysis of Protease and RNA Polymerase Docking

Yu-Chuan Chang, Yi-An Tung, Ko-Han Lee, Ting-Fu Chen, Yu-Chun Hsiao, Hung-Ching Chang, Tsung-Ting Hsieh, Chan-Hung Su, Su-Shia Wang, Jheng-Ying Yu, Shang-shung Shih, Yu-Hsiang Lin, Yin-Hung Lin, Yi-Chin Ethan Tu, Chun-Hua Hsu, Hsueh-Fen Juan, Chun-Wei Tung, Chien-Yu Chen

Subject: Medicine And Pharmacology, Pharmacology And Toxicology Keywords: COVID-19; molecular docking; HIV protease inhibitor; nucleotide analogues

Online: 29 February 2020 (12:43:40 CET)

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Preprint ARTICLE | doi:10.20944/preprints202001.0372.v1

Self-assembly Synthesis of Molecularly Imprinted Polymers for the Ultrasensitive Electrochemical Determination of Testosterone

Kai-Hsi Liu, Danny O’Hare, James L. Thomas James L. Thomas, Han-Zhang Guo, Chien-Hsin Yang, Mei-Hwa Lee

Subject: Chemistry And Materials Science, Surfaces, Coatings And Films Keywords: testosterone; molecular imprinting; electronically conductive polymer; electrochemical sensing; urine.

Online: 30 January 2020 (15:06:13 CET)

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Preprint ARTICLE | doi:10.20944/preprints201912.0322.v1

Physical Mapping of Pm57, a Powdery Mildew Resistance Gene Derived from Aegilops searsii

Zhenjie Dong, Xiubin Tian, Chao Ma, Qing Xia, Beilin Wang, Qifan Chen, Sunish K. Sehgal, Bernd Friebe, Huanhuan Li, Wenxuan Liu

Subject: Biology And Life Sciences, Plant Sciences Keywords: pm57; physical mapping; rna-seq; common wheat; molecular markers

Online: 24 December 2019 (11:30:27 CET)

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Powdery mildew caused by Blumeria graminis f. sp. tritici (Bgt) is one of many severe diseases that threaten bread wheat (Triticum aestivum L.) yield and quality worldwide. The discovery and deployment of powdery mildew resistance genes (Pm) can prevent this disease epidemic in wheat. In a previous study, we transferred the powdery mildew resistance gene Pm57 from Aegilops searsii into common wheat and cytogenetically mapped the gene in a chromosome region with the fraction length (FL) 0.75-0.87, which represents 12% of 2Ss#1 segment on the long arm of chromosome 2Ss#1. In this study, we performed RNA-Seq on three infected and mock-infected wheat-Ae. searsii 2Ss#1 introgression lines with Bgt-isolates inoculation at 0, 12, 24, and 48 hours after inoculation. Then we designed 79 molecular markers based on transcriptome sequences and physically mapped them to Ae. searsii chromosome 2Ss#1- in seven intervals. We used these markers to identify 46 wheat-Ae. searsii 2Ss#1 recombinants induced by ph1b, a deletion mutant of pairing homoelogous (Ph) genes. Analysis of the 46 ph1b-induced 2Ss#1L recombinants with different Bgt-responses using 28 2Ss#1L-specific molecular markers in the interval FL0.72-0.87 where Pm57 is located, and the flanking intervals, we physically mapped Pm57 gene on the long arm of 2Ss#1 in a 5.13 Mb genomic region, which was flanked by markers X67593 (773.72 Mb) and X62492 (778.85 Mb). By comparative synteny analysis of the corresponding region on chromosome 2B in Chinese spring (T. aestivum L.) with other model species we identified ten genes that are putative plant defense-related (R) genes which includes six coiled-coil nucleotide-binding site-leucine-rich repeat (CNL), three nucleotide-binding site-leucine-rich repeat (NL) and a leucine-rich receptor-like repeat (RLP) encoding proteins. This study will lay a foundation for further cloning of Pm57, and benefit the understanding of interactions between resistance genes of wheat and powdery mildew pathogens.

Preprint ARTICLE | doi:10.20944/preprints201912.0281.v1

Genetic Algorithm Design of MOF-Based Gas Sensor Arrays for CO₂-in-Air Sensing

Brian A. Day, Christopher E. Wilmer

Subject: Chemistry And Materials Science, Applied Chemistry Keywords: genetic algorithms; MOFs; metal-organic frameworks; molecular modelling; arrays

Online: 21 December 2019 (10:55:20 CET)

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Preprint ARTICLE | doi:10.20944/preprints201912.0212.v1

Molecular Doping for Hole Transporting Materials in Hybrid Perovskite Solar Cells

Vanira Trifiletti, Thibault Degousée, Norberto Manfredi, Oliver Fenwick, Silvia Colella, Aurora Rizzo

Subject: Chemistry And Materials Science, Nanotechnology Keywords: molecular doping; perovskite solar cell; stability; hysteresis; F4-TCNQ

Online: 16 December 2019 (07:27:35 CET)

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Working Paper ARTICLE

Synthesis and Antiviral Activity of Novel Myricetin Derivatives Containing a Ferulic Acid Amide Scaffolds

Xu Tang, Cheng Zhang, Mei Chen, Yining Xue, Tingting Liu, Wei Xue

Subject: Chemistry And Materials Science, Medicinal Chemistry Keywords: myricetin; ferulic acid; antiviral activity; microscale thermophoresis; molecular docking

Online: 24 November 2019 (16:29:54 CET)

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Working Paper ARTICLE

Marine Bacteria from Rocas Atoll: A Promising Biotechnological Resource

Karen Y. Velasco-Alzate, Anelize Bauermeister, Marcelo M. P. Tangerina, Tito M. C. Lotufo, Marcelo J. P. Ferreira, Paula C. Jimenez, Gabriel Padilla, Norberto P. Lopes, Leticia V. Costa-Lotufo

Subject: Chemistry And Materials Science, Organic Chemistry Keywords: secondary metabolites; microbial diversity; metabolomics; molecular network; marine bacteria

Online: 19 October 2019 (02:01:18 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201909.0130.v1

Synthesis of novel Triazinoindole-Based-Thiourea Hybrid: α-Glucosidase Inhibitors and Their Molecular Docking Study

Muhammad Taha, Foziah J. Alshamrani, Fazal Rahim, Shawkat Hayat, Hayat Ullah, Khalid Zaman, Syahrul Imran

Subject: Chemistry And Materials Science, Medicinal Chemistry Keywords: Synthesis; triazinoindole; thiosemicarbazide; alpha-glucosidase; molecular docking study; SAR

Online: 13 September 2019 (10:54:30 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201908.0227.v1

Atypical Dermatophytosis in 12 North American Porcupines (Erethizon dorsatum) from the Northeastern United States 2010-2017

David Needle, Robert Gibson, Nicholas Hollingshead, Inga Sidor, Nicholas Marra, Derek Rothenheber, Anil Thachil, Bryce Stanhope, Brian Stevens, Julie Ellis, Shelley Spanswick, Maureen Murray, Laura Goodman

Subject: Biology And Life Sciences, Animal Science, Veterinary Science And Zoology Keywords: dermatophyte; porcupine; Erethizon, fungus; metagenomics; fungal genetics; molecular diagnostics

Online: 21 August 2019 (12:58:19 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201907.0152.v1

Adjuvant Effect of Molecular Iodine in Conventional Chemotherapy for Breast Cancer. Randomized Pilot Study

Aura Moreno-Vega, Laura Vega-Riveroll, Tonatiuh Ayala, Guillermo Peralta, Jose Miguel Torres-Martel, Joel Rojas, Perla Mondragon, Adriana Dominguez, Rodrigo De Obaldia, Carlos Avecilla-Guerrero, Brenda Anguiano, Evangelina Delgado-Gonzalez, Xochitl Zambrano-Estrada, Olga Cuenca-Mico, Olivia De La Puente, Alfredo Varela-Echavarria, Carmen Aceves

Subject: Medicine And Pharmacology, Oncology And Oncogenics Keywords: molecular iodine; breast cancer; chemoresistance; immune response; transcriptomic analysis

Online: 11 July 2019 (05:49:35 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201905.0046.v1

Phosphonic Analogues of Phenylglycine as Inhibitors of Aminopeptidases: Comparison of Porcine Aminopeptidase N, Bovine Leucine Aminopeptidase and Aminopeptidase from Barley Seeds

Weronika Wanat, Michał Talma, Małgorzata Pawełczak, Paweł Kafarski

Subject: Chemistry And Materials Science, Medicinal Chemistry Keywords: aminopeptidases; inhibitors; aminophosphonate; phenylglycine analogues; fluorine substituted; molecular modeling

Online: 6 May 2019 (10:16:45 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201810.0409.v1

The Impact of Pt Concentration on Crystal Growth Mechanism in Pt-Pd Binary Alloy System in the Context of Molecular Dynamics

Servet Kizilagac, Fatih Ahmet Celik, Koray Koksal

Subject: Physical Sciences, Condensed Matter Physics Keywords: molecular dynamics; crystal growth; Avrami coefficients; Pt-Pd alloy

Online: 18 October 2018 (10:02:21 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201806.0023.v2

Detailed Analysis of 17β-Estradiol-Aptamer InteractionsAptamer Interactions: A Molecular Dynamics Simulation Study

Alexander Eisold, Dirk Labudde

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: molecular dynamics simulation; 17β-estradiol; DNA-aptamer; GROMACS; modeling

Online: 12 July 2018 (11:29:54 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201805.0166.v1

The Effects of Initiators Mixture on Suspension Polymerization of Vinyl Chloride and its Comparison with other Productivity-Enhancing Procedures

Reza Darvishi, Aref Shahi

Subject: Engineering, Industrial And Manufacturing Engineering Keywords: VCM suspension polymerization, initiator mixtures, molecular characteristics, morphological properties

Online: 10 May 2018 (13:11:48 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201805.0144.v1

ISSR-Markers Assisted Genetic Diversity Assessment of Acid Lime [Citrus aurantifolia (Christm.) Swingle] Germplasm of Eastern Nepal

Nabin Narayan Munankarmi, Neesha Rana, Tribikram Bhattarai, Ram Lal Shrestha, Bal Krishna Joshi, Bikash Baral, Sangita Shrestha

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: citrus breeding; diversity; genetic similarity; Lime; molecular markers; PCR

Online: 9 May 2018 (11:05:37 CEST)

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Acid lime [Citrus aurantifolia (Christm.) Swingle] is a fruit crop, enriched with high commercial value and is cultivated in 60 out of 75 districts representing all geographical landscapes of Nepal. Lack of high yielding cultivars is probably one of the main reason for its extremely reduced productivity which warrants a deep understanding of genetic diversity in existing germplasm. Hereby, we aim to access the genetic diversity of acid lime germplasm cultivated at 3-different ecological gradients of eastern Nepal employing PCR-based Inter-Simple Sequence Repeats markers (ISSR). Altogether, 21 polymorphic ISSR markers were used to assess the genetic diversity in 60 acid lime cultivars sampled from different geographical locations. Analysis of binary data matrix was performed on the basis of bands obtained, scoring of the data was done accordingly, and principal coordinate analysis and phenogram were constructed using different computer algorithms. ISSR profiling yielded 234 amplicons, of which 87.18% were found to be polymorphic. The number of amplified fragments ranged from 7-18 with amplicon size ranging from 250-3200 bp. The NTSYS based Cluster analysis using UPGMA algorithm taking Dice Similarity coefficient separated 60 accessions into 2-major and 3-minor clusters. The genetic diversity analysis revealed the highest for Terai and the lowest for High-hill zone. Cluster I comprised of accessions from High-hill and Mid-hill regions revealing the close genetic relationship, whereas cluster II comprised of accessions from all three agro-ecological zones and the exotic varieties. Furthermore, our results revealed the accessions harvested from different geographical gradients were not genetically distinct, but highest diversity was observed in Terai accessions in comparison to the regions belonging to the High and Mid-hills. Thus, our data indicate that the ISSR provides a better option for evaluating the genetic diversity of Nepalese Acid Lime cultivars and furnished significant information, assisting parental selection in current and future breeding programs and germplasm conservation which ultimately may help to provide a technological breakthrough for the farmers of the developing country like Nepal.

Preprint ARTICLE | doi:10.20944/preprints201801.0072.v1

A Molecular Dynamics Investigation of the Effect of Pressure and Orientation on the Cu Consumption in Cu-Cu3Sn Interface under Isothermal Ageing and Its Dissipative Mechanisms during Traction

Lihua Liang, Jicheng Zhang, Yangjian Xu, Yuanxiang Zhang, Wei Wang, Jian Yang

Subject: Chemistry And Materials Science, Nanotechnology Keywords: interface structure; molecular dynamics; diffusion coefficient; uniaxial tension; orientation

Online: 9 January 2018 (03:27:22 CET)

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Preprint ESSAY | doi:10.20944/preprints201704.0120.v2

Synthesis and Anti-Tumor Activity of Oleanolic Acid Derivatives

Kuai ZhenYu, Lei Li, Shengwen Zhan, Chunlin Li, Yuwei Zhao, Hongrong Chen, Yanqiu Meng

Subject: Chemistry And Materials Science, Medicinal Chemistry Keywords: oleanolic acid derivatives; synthesis; anti-tumor activity; molecular docking; computer-aided drug design

Online: 24 April 2017 (12:08:36 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202409.1769.v1

The Entropy of Mixing in Self-Assembly and the Role of Surface Tension in Modeling the Critical Micelle Concentration

Frank Müh

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: critical micelle concentration; detergent; Flory-Huggins theory; free volume; molecular surface; molecular thermodynamic modeling; solubility; surface tension; transfer free energy; volume fraction

Online: 23 September 2024 (12:48:28 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202404.1117.v1

Globospiramine Exhibits Inhibitory and Fungicidal Effects against Candida albicans via Apoptotic Mechanisms

Joe Anthony H. Manzano, Simone Brogi, Vincenzo Calderone, Allan Patrick G. Macabeo, Nicanor Austriaco

Subject: Biology And Life Sciences, Parasitology Keywords: globospiramine; bisindole alkaloid; Voacanga globosa; Candida albicans; Candida tropicalis; molecular docking; molecular dynamics; antifungal; apoptosis ;

Online: 17 April 2024 (08:30:56 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202306.0648.v1

Insights into the SARS-CoV-2 ORF6 Mechanism of Action

Elena Krachmarova, Peicho Petkov, Elena Lilkova, Nevena Ilieva, Miroslav Rangelov, Nadezhda Todorova, Kristina Malinova, Rossitsa Hristova, Genoveva Nacheva, Anastas Gospodinov, Leandar Litov

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: SARS-CoV-2 ORF6 – RAE1 binding; 3D molecular structure modelling; molecular dynamics simulations; cell cycle, cyclin E; R-loops; DNA replication stress

Online: 8 June 2023 (13:52:38 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202411.0021.v1

Mechanisms of Adsorption of Phenoxyalkanoic Herbicides on Fulvic and Humic Acids

Tadeusz Paszko, Joanna Matysiak, Claudio Aparecido Spadotto, Patrycja Boguta, Kamil Skic

Subject: Environmental And Earth Sciences, Soil Science Keywords: acidic herbicides; adsorption mechanisms; thermodynamics; humic substances; FTIR; molecular modeling

Online: 1 November 2024 (18:28:20 CET)

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Our recent study demonstrated that fulvic and humic acids are the major contributors to the adsorption of phenoxyalkanoic acid herbicides in soils. At very low pH, the neutral forms of these herbicides are bound directly to fulvic and humic acids, whereas at higher pH, their anionic forms are adsorbed mainly via bridges created by Al3+ species. The number of active sorption sites associated with Al3+ species complexed with fulvic acids is pH-dependent, whereas the number of corresponding sites in humic acids is pH-independent. Based on the results of the FTIR analysis, research into adsorption thermodynamics, and molecular modeling, an attempt was made in the present study to explain the adsorption mechanisms of six phenoxyalkanoic herbicides used currently in the European Union on the surfaces of the above fractions of humic substances. The obtained values of standard enthalpy (ΔH0) for the adsorption of the anionic forms of phenoxyalkanoic herbicides on fulvic or humic acids complexed with Al3+ were in the range of physical adsorption, i.e. from -8.4 kJ/mol to -2.9 kJ/mol for the former, and from -5.3 kJ/mol to -2.4 kJ/mol for the latter. The study demonstrated that the neutral forms of phenoxyalkanoic herbicides were bound to humic substances mainly via H-bonds, π-π stacking interactions, and hydrophobic interactions. Al3+ species were complexed with fulvic and humic acids to form outer-sphere complexes. Ternary outer-sphere complexes were also created between the anionic forms of phenoxyalkanoic acid herbicides and positively charged Al3+ species complexed with fulvic acids. The mechanisms of adsorption on humic acids involved a ligand exchange between a loosely bound hydroxyl group of hydrolyzed Al3+ complexed with this adsorbent and the anionic form of the herbicide. However, in this case, adsorption took place only in the presence of sufficiently strong hydrophobic and π-π stacking interactions supported by H-bonds. These findings elucidate why phenoxyalkanoic herbicides are mobile in the soil profile and are often rapidly degraded in soils.

Preprint ARTICLE | doi:10.20944/preprints202410.1838.v1

Evaluation of the Pro-Angiogenic Effect in Chicken Embryo Chorioallantoic Membrane (CAM) Model and the In Vivo Wound Healing Potential of the Moroccan Polysaccharide-Rich Algae Osmundea pinnatifida

Boujhoud Zakaria, Malek Eleroui, Ben Saad Hajer, Feki Amal, Marwa Kraiem, Ibtissam Youlyouz Marfak, Sanah Essayagh, Said Hilali, Riadh Badraoui, Hatem Kallel, Jean Marc Pujo, Ibtissem Ben Amara, Abderraouf Hilali

Subject: Biology And Life Sciences, Biology And Biotechnology Keywords: Osmundea pinnatifida; Polysaccharide; Wound healing; Angiogenesis; CAM assay; molecular interactions

Online: 23 October 2024 (16:30:12 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202410.1006.v1

Discovery of A Novel Cyclopeptide as Tyrosinase Inhibitor for Skin Lightening

Huailong Chang, Kan Tao, Hu Huang, JinPing Jia, Shah Nawaz Khan, Jiahua Cui

Subject: Medicine And Pharmacology, Dermatology Keywords: Cyclopeptide; tyrosinase inhibitors; chemical synthesis; molecular docking; skin lightening; cosmetics

Online: 15 October 2024 (11:46:50 CEST)

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Preprint REVIEW | doi:10.20944/preprints202410.0936.v1

Aromatic Metal Corrosion Inhibitors

Jessica Roscher, Dan Liu, Xuan Xie, Rudolf Holze

Subject: Chemistry And Materials Science, Electrochemistry Keywords: Corrosion; soluble corrosion inhibitors; molecular inhibitors; aromatic inhibitors; substituent effects

Online: 11 October 2024 (13:24:59 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202409.1911.v1

Uric Acid Transporter Gene SLC22A12 is a Chimera of Multiple Ancestral Genes

Kazuharu Misawa

Subject: Biology And Life Sciences, Ecology, Evolution, Behavior And Systematics Keywords: Uric acid transporter; Gout; Hyperuricemia; Gene fusion; Molecular Evolution; Mammal

Online: 24 September 2024 (11:56:22 CEST)

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Preprint REVIEW | doi:10.20944/preprints202408.2037.v1

How Helpful May Be a CRISPR/Cas-Based System for Food Traceability?

Silvia Farinati, Aurélien Devillars, Alessandro Vannozzi, Francesco Scariolo, Fabio Palumbo, Gianni Barcaccia

Subject: Biology And Life Sciences, Food Science And Technology Keywords: Genome editing; New breeding techniques; Molecular traceability; CRISPR/Cas system

Online: 28 August 2024 (10:03:12 CEST)

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Preprint REVIEW | doi:10.20944/preprints202408.1390.v1

A Review of Molecular Dynamics Simulation of Different Ti-Al Based Alloys

Ningning Li, Zhenjie Hao, Lei Xu, Mingqi Tang, Leyu Wei, Shuai Li, Lifei Wang

Subject: Chemistry And Materials Science, Metals, Alloys And Metallurgy Keywords: Ti-Al based alloys; structural materials; molecular dynamics; material data

Online: 19 August 2024 (17:16:47 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202408.0535.v1

Photocatalytic Degradation of Azo Dyes over Magnetite-Based Catalyst: Kinetic, Thermodynamic and Structure-Activity Studies

Jackson Anderson S. Ribeiro, Júlia F. Alves, Bruno César Barroso Salgado, Alcineia C. Oliveira, Rinaldo S. Araújo, Enrique Rodríguez-Castellón

Subject: Chemistry And Materials Science, Materials Science And Technology Keywords: heterogeneous photo-Fenton-like; magnetite; degradation; azo dyes; molecular effects

Online: 8 August 2024 (12:38:56 CEST)

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Preprint BRIEF REPORT | doi:10.20944/preprints202408.0313.v1

Mesofractal Modeling of Biosystems & Organic Spintronics

Widastra Hidajatullah Maksoed

Subject: Physical Sciences, Biophysics Keywords: meso fractals; molecular spintronics; optical engine; control system; [PI(D)]

Online: 6 August 2024 (06:32:53 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202407.2136.v1

Quantification of Methane Hydration Energy Through Free Energy Perturbation Method

Faranak Hatami, Mousa Moradi

Subject: Chemistry And Materials Science, Analytical Chemistry Keywords: Solvation free energies; Free Energy Perturbation; hydration; Molecular dynamics; LAMMPS

Online: 26 July 2024 (06:37:16 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202406.1675.v1

Epidemiology of Brucella Species Circulating in Small Holder Dairy Cattle in Tanzania

Isaac Joseph Mengele, James M. Akoko, Gabriel Shirima, Shedrack Festo Bwatota, Shabani Kiyabo Motto, Luis Enrique Hernandez-Castro, Daniel Mushumbusi Komwihangilo, Eliamoni Lyatuu, Barend Mark de Clare Bronsvoort, Elizabeth Anne Jessie Cook

Subject: Biology And Life Sciences, Animal Science, Veterinary Science And Zoology Keywords: dairy cattle; brucellosis; qPCR; molecular prevalence; risk factors; Brucella; Tanzania

Online: 25 June 2024 (10:07:18 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202406.0568.v1

Alternative Structure-Function Insight Into Angiotensin II Positions 3 and 4 Based on Investigations of Analogues Containing Unconventional Amino Acid Derivatives

Clovis Ryuichi Nakaie, Alexandre De Jesus Barros

Subject: Biology And Life Sciences, Biology And Biotechnology Keywords: Angiotensin II; Conformational evaluation; Molecular Dynamics; Biological Activity; Yasara software

Online: 10 June 2024 (11:57:09 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202405.1880.v1

Assessment of the Fungal Contaminants of Dried Fishes Sold in Open Markets in Awka, Nigeria

Uche Chukwurah, Chito Ekwealor, Nzube Ekpunobi

Subject: Biology And Life Sciences, Biology And Biotechnology Keywords: Dried Fish; Molecular Identification; PCR; ; Aspergillus; Penicillium and Fusarium

Online: 29 May 2024 (06:35:56 CEST)

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Preprint REVIEW | doi:10.20944/preprints202404.1295.v1

Affibody PET Imaging of HER2-Expressing Cancers as a Key to Guide HER2-Targeted Therapy

Nina Eissler, Renske Altena, Ali Alhuseinalkhudhur, Olga Bragina, Joachim Feldwisch, Guido Wuerth, Annika Loftenius, Nikolai Brun, Rimma Axelsson, Vladimir Tolmachev, Jens Sörensen, Fredrik Y Frejd

Subject: Medicine And Pharmacology, Oncology And Oncogenics Keywords: HER2; breast cancer; diagnostics; molecular imaging; Affibody molecules; clinical trials

Online: 19 April 2024 (15:08:53 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202404.0321.v1

How to Improve Surveillance Program for Shiga Toxin-Producing E. coli (STEC): Gap Analysis and Pilot Study

Valerio Massimo Sora, Francesca Zaghen, Alfonso Zecconi

Subject: Public Health And Healthcare, Public Health And Health Services Keywords: E. coli; STEC; epidemiology; surveillance; molecular biology; PCR; dairy; bovines.

Online: 3 April 2024 (16:33:33 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202404.0302.v1

Effect of Nanohydroxyapatite on Silk Fibroin-Chitosan Interactions. Molecular Dynamics Study

Maciej Przybyłek, Anna Tuwalska, Damian Ledziński, Sandra Śmigiel, Alina Sionkowska, Iwona Białas, Piotr Bełdowski

Subject: Chemistry And Materials Science, Biomaterials Keywords: biomaterials; chitosan; silk fibroin; molecular dynamics; intermolecular interactions; hydrogen bonds

Online: 3 April 2024 (14:02:27 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202403.1191.v1

Impact of Copolymer Architecture on Demicellization and Cargo Release via Head-to-Tail Depolymerization of Hydrophobic Moieties

Christos Gioldasis, Apostolos Gkamas, Costas Hristos Vlahos

Subject: Chemistry And Materials Science, Theoretical Chemistry Keywords: Molecular Dynamics; self-assembly; depolymerization; demicellization; cargo release.; spherical brushes

Online: 20 March 2024 (12:18:14 CET)

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Preprint REVIEW | doi:10.20944/preprints202403.0621.v1

Research Progress in Fuel Oil Production by Catalytic Pyrolysis Technologies of Waste Plastics

Liu An, Zonglan Kou, Renjie Li, Zhen Zhao

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: waste plastics; polyolefin; catalyst; thermal cracking; molecular sieve; fuel oil

Online: 11 March 2024 (13:28:39 CET)

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Preprint REVIEW | doi:10.20944/preprints202402.1436.v1

Novel Growth Network in Muscle Regeneration is Revealed by Molecular Acupuncture-like In Vivo Transfection

Ernő Zádor

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: skeletal muscle; regeneration; molecular acupuncture; SERCA; Ras; in vivo transfection

Online: 26 February 2024 (11:54:10 CET)

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Preprint COMMUNICATION | doi:10.20944/preprints202402.0107.v1

Exploring Natural Compounds for Cardiovascular Research: Myeloperoxidase Inhibition and Toxicity Prediction Studies

Ivan Vito Ferrari

Subject: Public Health And Healthcare, Other Keywords: cardiovascular research; myeloperoxidase; Astringin; pkCSM; Molecular Docking

Online: 2 February 2024 (04:54:03 CET)

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Preprint ARTICLE | doi:10.20944/preprints202401.2026.v1

Phosphorus Adsorbed by Hydrochloric Acid Desorption–Activated Red Mud Adsorbents: A Molecular Dynamics Study

Longjiang Li, Zhi wen Yang, Yueqin Qiu, Yalan Wang

Subject: Engineering, Mining And Mineral Processing Keywords: red mud; hydrochloric acid; desorption; density functional theory; molecular dynamics

Online: 29 January 2024 (12:33:32 CET)

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Preprint ARTICLE | doi:10.20944/preprints202401.1369.v1

FlashPCR: Revolutionising qPCR by Accelerating Amplification through Low ∆T Protocols

Stephen Andrew Bustin, Sara Kirvell, Tania Nolan, Gregory L. Shipley

Subject: Biology And Life Sciences, Biochemistry And Molecular Biology Keywords: Reverse transcription; qPCR; COVID-19; molecular diagnostics; point-of-care

Online: 18 January 2024 (12:01:04 CET)

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Preprint ARTICLE | doi:10.20944/preprints202401.0588.v1

Phytoene Desaturase (Pds) Gene-Derived Markers Identify “A” and “B” Genomes in Banana (Musa spp.)

Fernanda dos Santos Nascimento, Marcelly Santana Mascarenhas, Samantha Costa Boaventura, Carla Catharina Hora Souza, Andresa Priscila de Souza Ramos, Anelita de Jesus Rocha, Julianna Matos da Silva Soares, Leandro Eugenio Cardamone Diniz, Tiago Antônio De Oliveira Mendes, Claudia Fortes Ferreira, Edson Perito Amorim

Subject: Biology And Life Sciences, Agricultural Science And Agronomy Keywords: Gene composition; phytoene desaturase; molecular marker; genetic improvement; Musa spp.

Online: 8 January 2024 (11:27:51 CET)

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Preprint ARTICLE | doi:10.20944/preprints202401.0576.v1

Study on the Effects of Wettability and Pressure in Shale Matrix Nanopores Imbibition during Shut-in Process by Molecular Dynamics Simulations

Wen Jiang, Weifeng Lv, Ninghong Jia, Xiaoqing Lu, Lu Wang, Kai Wang, Yuhao Mei

Subject: Physical Sciences, Atomic And Molecular Physics Keywords: imbibition; shut-in pressure; wettability; micro-mechanism; molecular dynamics simulation

Online: 8 January 2024 (07:23:49 CET)

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Shut-in after fracturing is generally adopted for wells in shale oil reservoirs, and imbibition occurring in matrix nanopores has been proven as an effective way to improve recovery. In this research, the molecular dynamics (MD) simulation was used to investigate the effects of wettability and pressure on nanopores imbibition during shut-in for a typical shale reservoir Jimsar. The results indicate that the microscopic advancement mechanism of the imbibition front is the competitive adsorption between “interfacial water molecules” at the imbibition front and “adsorbed oil molecules” on the pore wall. The essence of spontaneous imbibition involves the adsorption and aggregation of water molecules onto the hydroxyl groups on the pore wall. The flow characteristics of shale oil suggest that the overall push of the injected water to the oil phase is the main reason for the displacement of adsorbed oil molecules. Thus, shale oil especially the heavy hydrocarbon component in the adsorbed layer tends to slip on the walls. However, the weak slip ability of heavy components on the wall surface is an important reason that restricts the displacement efficiency of shale oil during spontaneous imbibition. The effectiveness of spontaneous imbibition is strongly dependent on the hydrophilicity of the matrix pore's wall. The better hydrophilicity of the matrix pore's wall facilitates higher levels of adsorption and accumulation of water molecules on the pore wall and requires less time for “interfacial water molecules” to compete with adsorbed oil molecules. During the forced imbibition process, the pressure difference acts on both the bulk oil and the boundary adsorption oil, but mainly on the bulk oil, which leads to the occurrence of wetting hysteresis. Meanwhile, shale oil still existing in the pore always maintains a good stratified adsorption structure. Because of the wetting hysteresis phenomenon, as the pressure difference increases, the imbibition effect gradually increases, but the actual capillary pressure gradually decreases and there is a loss in the imbibition velocity relative to the theoretical value. Simultaneously, the decline in hydrophilicity further weakens the synergistic effect of pressure difference because of the more pronounced wetting hysteresis. Thus, selecting an appropriate well pressure enables cost savings and maximizes the utilization of the formation's natural power for EOR.

Preprint REVIEW | doi:10.20944/preprints202401.0454.v1

Recent Advances on Therapy of Slowing Progression of Dia-betic Kidney Disease

Na Wang, Chun Zhang

Subject: Medicine And Pharmacology, Medicine And Pharmacology Keywords: DKD; molecular mechanisms; ACEI/ARB; SGLT2i; NS-MRAs; GLP-1RAs

Online: 5 January 2024 (10:38:07 CET)

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Preprint ARTICLE | doi:10.20944/preprints202401.0481.v1

Development of a Real-Time PCR Assay for Early Detection of the Eucalyptus Pathogen Quambalaria eucalypti

Roberto Faedda, Gabriela B. Silva

Subject: Biology And Life Sciences, Life Sciences Keywords: Quambalaria eucalypti; Quambalaria shoot blight; qPCR; diagnostics; molecular detection; Eucalyptus.

Online: 5 January 2024 (10:13:13 CET)

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Preprint REVIEW | doi:10.20944/preprints202310.0701.v3

An In-Depth Insight into Clinical, Cellular and Molecular Factors in COVID19-Associated Cardiovascular Ailments for Identifying Novel Disease Biomarkers, Drug Targets and Clinical Management Strategies

Muneera Altaweel, Abdulmohsen AlMusaad, Gousay Alkhazmari, Hussain Alrowaily, Maram AlSubaiee, Mareyah Alshaikh Husain, Nouf Alomayrin, Rafyel Al Muaiweed, Norah Aleid, Abdulrahman A Alarfaj, Sarah AlMukhaylid, Zainab Albahrani, Aftab Ahmed Jalbani, Zafar Iqbal

Subject: Medicine And Pharmacology, Cardiac And Cardiovascular Systems Keywords: Cardiovascular diseases; COVID-19; pathophysiology; molecular pathogenesis; personalized cardiovascular medicine

Online: 20 December 2023 (10:57:30 CET)

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Background: COVID-19 was initially identified as a respiratory system disorder, but it has been discovered to interact with and influence the cardiovascular system. COVID-19-associated cardiovascular (CV) complications are common, resulting in high acute phase mortality and a large number of morbidities in the chronic phase, thus severely impacting patients' quality of life and health outcomes. Nevertheless, clinical, cellular, and molecular biological factors underlying the pathophysiology of cardiovascular complications associated with COVID-19 are poorly understood. Objective: This review investigates putative underlying clinical factors as well as cellular and molecular biological mechanisms by which COVID-19 leads to acute CV complications, including state-of-the-art genomic sequencing-based findings, assessing the long-term CV consequences of COVID-19, and aiming to shed light on developing strategies for differential diagnosis, risk prognostic stratification, prevention, and clinical management of CV sequlea in COVID-19 patients. Methods: For this purpose, a through review of literature and published data was carried out from first report of COVID-19 till October 2023 to find out a comprehensive account of clinical, cellular and molecular genetic factors underlying COVID-19-associated cardiovascular diseases. Results: We found that the relationship between COVID-19 and CV risk is complex and multifaceted. In addition to acute COVID-19 detertriuos effects, COVID-19 survivors may experience long-term CV effects. We provide a detailed account of the involvement of a large number of genomic alterations, microRNAs, and novel viral as well as host proteins in CVDs associated with COVID-19, which has helped identify some novel drug targets to treat COVID-19-related cardiovascular complications. Conclusions: The relationship between COVID-19 and CV risk is complex and multifaceted. While COVID-19 primarily affects the respiratory system, it can also significantly affect CV health. as compared to classical cardiovascular diseases, there are new clinical, cellular and molecular biological factors in CVDs related to COVID-19, that need specific diagnostic assays, prognostic stratification and treatment modules. Therefore, specail care is must taken to treat cardiovascular diseases associated with COVID-19.

Preprint REVIEW | doi:10.20944/preprints202312.1401.v1

Crafting Genetic Diversity: Unlocking the Potential of Protein Evolution

Vamsi Krishna Gali, Kang Lan Tee, Tuck Seng Wong

Subject: Biology And Life Sciences, Biology And Biotechnology Keywords: Protein engineering; directed evolution; genetic diversity; random mutagenesis; molecular cloning

Online: 19 December 2023 (10:45:59 CET)

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Preprint REVIEW | doi:10.20944/preprints202311.1355.v1

Molecular Characteristics of Tumor Cell: Recent Advances and Challenges

Abas Mahammed Abdi

Subject: Public Health And Healthcare, Public, Environmental And Occupational Health Keywords: ; cancer; NK cells; macrophages; T cells; immunotherapy; molecular characterization

Online: 21 November 2023 (15:27:16 CET)

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Preprint ARTICLE | doi:10.20944/preprints202311.0114.v1

Identification of Aggregation Processes in Hexamethylenetetramine Aqueous Solutions: A Comprehensive Raman and Acoustic Spectroscopic Study Combined with Molecular Orbital Calculations

Stefanos Tsigoias, Michael G. Papanikolaou, Themistoklis A. Kabanos, Angelos G. Kalampounias

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Raman; Ultrasonic relaxation spectroscopy; Molecular orbital calculations; Hexamethylenetetramine; Aggregation mechanism

Online: 2 November 2023 (08:17:34 CET)

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Raman scattering has been employed to study in detail the concentration dependence of the vibrational modes for the hexamethylenetetramine (HMTA) aqueous solutions. The formation of protonated and/or aggregated species has been clarified by comparing the experimental with the theoretically predicted vibrational spectra by means of quantum mechanical calculations. The analysis has shown that the vibrational modes of the solutions arise from a contribution of the vibrational modes of the HMTA self-aggregates and hetero-aggregates of HMTA with water molecules that are formed in the low- and intermediate-concentration region, respectively. The protonation of HMTA is ruled out due to the large differences between the experimental and the theoretically calculated spectra of the protonated molecules of HTMA in the fingerprint region. In the low-concentration solutions, the hetero-aggregation reaction of HMTA with water is the dominant mechanism, while at higher concentrations a self-aggregation mechanism occurs. Ultrasonic absorption and velocity measurements were carried out for hexamethylenetetramine aqueous solutions. The acoustic spectra reveal the presence of only one single Debye-type relaxation process that is assigned to the aggregation mechanism of HMTA. The sound absorption data follow two different dependencies on HMTA mole fraction. The crossover 0.018 mole fraction signifies two separate regions with distinct structural characteristics. The relaxation mechanism observed in dilute solutions is attributed to hetero-association of HMTA with water molecules, while at higher concentrations the observed relaxation process is assigned to the self-association reaction of HMTA molecules. This structural transformation is also reflected in several physicochemical properties of the system, including the kinematic viscosity, the mass density, the sound speed, and the adiabatic compressibility of the HMTA aqueous solutions. The combination of vibrational and acoustic spectroscopies with molecular orbital calculations allowed us to disentangle the underlying processes and to elucidate the observed relaxation mechanism in the HMTA aqueous solutions.

Preprint ARTICLE | doi:10.20944/preprints202311.0001.v1

Epidemiology of Antimicrobial Resistance Genes in Staphyloccocus aureus Isolates from a Public Database in a One Health Perspective – Sample Origin and Isolates Geographical Distribution

Francesca Zaghen, Valerio Massimo Sora, Gabriele Meroni, Giulia Laterza, Piera Anna Martino, Alessio Soggiu, Luigi Bonizzi, Alfonso Zecconi

Subject: Medicine And Pharmacology, Epidemiology And Infectious Diseases Keywords: S. aureus; One Health; antimicrobial resistance; molecular epidemiology; geographical distribution.

Online: 1 November 2023 (09:41:59 CET)

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Preprint ARTICLE | doi:10.20944/preprints202310.1852.v1

Challenges to Cannabis sativa Production from Pathogens and Microbes – the Role of Molecular Diagnostics and Bioinformatics

ZAMIR PUNJA, Dieter Kahl, Ron Reade, Yu Xiang, Jack Munz, Punya Nachappa

Subject: Biology And Life Sciences, Plant Sciences Keywords: bioinformatics; cannabis; hemp; hop latent viroid; molecular diagnostics; plant pathogens

Online: 30 October 2023 (09:54:14 CET)

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Preprint ARTICLE | doi:10.20944/preprints202310.0464.v1

Prevalence and Genetic Characterization of Morphologically Indistinguishable Sarcocysts of Sarcocystis cruzi in Cattle and Sarcocystis poephagicanis in Yaks

Kui Tang, Danqu Lamu, Tao Qin, Zhe Liao, Mingzhu Zhang, Zhipeng Wu, Shuangsheng Deng, Jianping Tao, Junjie Hu

Subject: Biology And Life Sciences, Animal Science, Veterinary Science And Zoology Keywords: Sracocystis cruzi; Sarcocystis poephagicanis; cattle; yak; morphological and molecular characterization

Online: 9 October 2023 (10:36:54 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202309.1302.v1

Molecular Identification of Xanthomonas oryzae pv. oryzae and Bacterial Leaf Blight Resistance Genes Xa5, and Xa21 in Cultivated Rice Accessions Benin

Chimène Nadège Mahoussi Nanoukon, Koffi David Hambada Montcho, Antoine Abel Missihoun, Kéllya Laurinzo Déguénon, Bignon Meyrix Paméla Franzel Loumédjinon, Emilienne ZINSOU, Emilienne Zinsou, Réel Gael Fael Hougbélagnon, Amed Havivi, Lamine Baba-Moussa, Lambert Gustave Djédatin

Subject: Biology And Life Sciences, Plant Sciences Keywords: Bacterial blight; Xanthomonas oryzae pv. oryzae; molecular characterization; resistance genes

Online: 19 September 2023 (11:00:55 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202308.1885.v1

A Comprehensive Comparative Analysis of Deep Learning based Feature Representations for Molecular Taste Prediction

Yu Song, Sihao Chang, Jing Tian, Weihua Pan, Lu Feng, Hongchao Ji

Subject: Chemistry And Materials Science, Food Chemistry Keywords: Cheminformatics; Taste prediction; Machine learning; Deep learning; Molecular feature representation

Online: 29 August 2023 (03:06:30 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202308.1696.v1

Molecular Resonance Imaging of the CAIX expression in Mouse Mammary Adenocarcinoma Cells

Claudia Quattrociocchi, Alberto Mangia, Silvio Aime, Valeria Menchise, Daniela Delli Castelli

Subject: Biology And Life Sciences, Life Sciences Keywords: MRI; Molecular Imaging; CAIX; Breast cancer; Gd-contrast agent; liposomes

Online: 24 August 2023 (09:39:11 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202308.0879.v1

Enhanced risk stratification in early-stage endometrial cancer: Integrating Molucular-L1CAM Classification and Simplified L1CAM/p53 Categorization

Seungyeon Joe, Miseon Lee, Jun Kang, Joori Kim, Sook-Hee Hong, Sung Jong Lee, Keun Ho Lee, Ahwon Lee

Subject: Medicine And Pharmacology, Pathology And Pathobiology Keywords: early-stage endometrial cancer; molecular classification; L1CAM; risk stratification; prognosis

Online: 11 August 2023 (08:38:07 CEST)

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Preprint REVIEW | doi:10.20944/preprints202307.0605.v1

Insight and Recommendations for Fragile X Premutation Associated Conditions from the 5th International Conference on FMR1 Premutation

Flora Tassone, Dragana Protic, Emily Allen, Alison D. Archibald, Anna Baud, W Ted Brown, Dejan B. Budimirovic, Jonathan Cohen, Brett Dufour, Rachel Eiges, Nicola Elvassore, Lidia V. Gabis, Samantha J Grudzien, Deborah Hall, David Hessl, Abigail Hogan, Jessica Ezzell Hunter, Peng Jin, Poonnada Jiraanont, Jessica Klusek, R. Frank Kooy, Claudine M Kraan, Cecilia Laterza, Andrea Lee, Karen Lipworth, Molly Losh, Danuta Z Loesch, Reymundo Lozano, Marsha Mailick, Apostolos Manolopoulos, Verónica Martínez-Cerdeño, Yingratana Amabel McLennan, Robert M. Miller, Alice Montanaro, Matthew W. Mosconi, Sarah Potter, Melissa Raspa, Susan M. Rivera, Katharine Shelly, Peter K. Todd, Katarzyna Tutak, Jun Yi Wang, Anne C Wheeler, Tri Indah Winarni, Marwa Zafarullah, Randi Hagerman

Subject: Medicine And Pharmacology, Medicine And Pharmacology Keywords: FMR1 premutation; FXPAC; FXTAS; FXAND; FXPOI; FMR1 molecular and clinical

Online: 10 July 2023 (10:27:07 CEST)

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Preprint REVIEW | doi:10.20944/preprints202307.0229.v1

The Unmet Diagnostic and Treatment Needs in Large Cell Neuroendocrine Carcinoma of the Lung

Catalin Buium, Serban Negru, Diana Ionescu, Mircea Dediu

Subject: Medicine And Pharmacology, Oncology And Oncogenics Keywords: large cell; neuroendocrine; lung cancer; pathology; molecular subtypes; diagnosis; treatment

Online: 4 July 2023 (12:28:53 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202307.0010.v1

Use of Biomarkers to Improve 28-Day Mortality Stratification in Patients with Sepsis and SOFA≤6

Jaume Baldirà, Juan Carlos Ruiz-Rodríguez, Adolfo Ruiz-Sanmartin, Luis Chiscano, Alejandro Cortés, Diego Angeles-Sistac, Roser Ferrer-Costa, Imma Comas, Yolanda Villena, M.Nieves Larrosa, Juan José González-López, Ricard Ferrer

Subject: Medicine And Pharmacology, Emergency Medicine Keywords: Sepsis biomarkers; mortality; MR-proADM; SOFA score; Lactate; molecular diagnosis

Online: 3 July 2023 (08:10:55 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202306.2214.v1

Mechanistic Elucidation of Activation/Deactivation Signal Transduction within Neurotensin Receptor 1 Triggered by ‘Driver Chemical Groups’ of Modulators: A Comparative Molecular Dynamics Simulation

Xun Lu, Xinchao Shi, Jigang Fan, Mingyu Li, Yuxiang Zhang, Shaoyong Lu, Guanhuan Xu, Ziqiang Chen

Subject: Medicine And Pharmacology, Medicine And Pharmacology Keywords: Neurotensin receptor 1; molecular dynamic simulation; signal transduction; selective interaction

Online: 30 June 2023 (10:36:29 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202306.0967.v1

A Computational (DFT) Study On The Anti-Malarial Drug: Lumefantrine

Ahmet Kunduracioglu

Subject: Chemistry And Materials Science, Theoretical Chemistry Keywords: Lumefantrine; Anti-malarial activity; Spectral analysis; HOMO-LUMO; Molecular structure

Online: 14 June 2023 (03:28:53 CEST)

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