ARTICLE
|
doi:10.20944/preprints201902.0064.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Dopamine receptors, Molecular Docking, Molecular Dynamics, Receptor-Ligand Interactions
Online: 6 February 2019 (13:54:13 CET)
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)
ARTICLE
|
doi:10.20944/preprints202304.0254.v1
Subject:
Biology And Life Sciences,
Toxicology
Keywords:
cancer cells; quinones; mTOR; antiproliferative activity; molecular descriptors; molecular docking
Online: 12 April 2023 (07:57:34 CEST)
REVIEW
|
doi:10.20944/preprints202012.0708.v1
Subject:
Biology And Life Sciences,
Anatomy And Physiology
Keywords:
Phytochemicals; SARS-CoV-2; S-Protein; Molecular docking; ACE 2
Online: 28 December 2020 (16:51:12 CET)
ARTICLE
|
doi:10.20944/preprints202012.0013.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Thermolysin; Antibacterial agents; Docking; Molecular dynamics; MM-PBSA, ADME-Tox.
Online: 1 December 2020 (10:48:09 CET)
ARTICLE
|
doi:10.20944/preprints202010.0543.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
HSPA5; GRP78; BiP; HCV E2; protein-protein docking; structural bioinformatics
Online: 27 October 2020 (09:11:13 CET)
ARTICLE
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
3,4-dimethoxy-β-nitrostyrene derivatives; antimicrobial agent; PTP1B; molecular docking
Online: 20 July 2020 (11:31:48 CEST)
ARTICLE
|
doi:10.20944/preprints202004.0079.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
COVID-19; Nigella Sativa; 6LU7; 2GTB; molecular docking; MOE software
Online: 7 April 2020 (08:58:42 CEST)
ARTICLE
|
doi:10.20944/preprints202003.0277.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
COVID-19; hydrolysable tannins; protease; molecular docking; structural-relationship activity
Online: 17 March 2020 (15:43:48 CET)
ARTICLE
|
doi:10.20944/preprints202002.0383.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Salmonella; antibiotic resistance; immunoinformatic; epitope; molecular docking; molecular dynamics simulation
Online: 26 February 2020 (01:56:41 CET)
HYPOTHESIS
|
doi:10.20944/preprints202002.0254.v2
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
2019-nCoV; novel coronavirus pneumonia; docking; ACE2; viral main protease
Online: 23 February 2020 (02:09:52 CET)
ARTICLE
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
USP14; molecular docking; molecular dynamic simulation; cancer; ubiquitin; drug discovery
Online: 23 December 2019 (12:36:38 CET)
ARTICLE
|
doi:10.20944/preprints201911.0375.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
synthesis; 2-mercaptabezimidazole; sulfonamide; molecular docking study; α-amylase; sa
Online: 29 November 2019 (10:28:22 CET)
REVIEW
|
doi:10.20944/preprints201810.0360.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Molecular Dynamics, CoSolvent Molecular Dynamics, Drug design, Fragment Screening, Docking
Online: 16 October 2018 (12:15:17 CEST)
ARTICLE
|
doi:10.20944/preprints201803.0050.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
carboxamide; carbohydrazine; antibacterial; antifungal; molecular docking; Schiff base; NMR; IR
Online: 7 March 2018 (05:11:10 CET)
ARTICLE
|
doi:10.20944/preprints202409.0926.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
NGS; genomics; microbiology; benzo[a]pyrene; hydrocarbon and bioremediation; Molecular Docking
Online: 12 September 2024 (10:49:15 CEST)
ARTICLE
|
doi:10.20944/preprints202406.1627.v1
Subject:
Medicine And Pharmacology,
Neuroscience And Neurology
Keywords:
ADME; antioxidative activity; cholinesterase inhibition; docking; genotoxicity; resveratrol; thi-azole; thiophene
Online: 24 June 2024 (12:05:11 CEST)
REVIEW
|
doi:10.20944/preprints202406.1137.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Potassium channel; Kv7; KCNQ; Molecular docking; Molecular Dynamics; Antiepileptic; Epileptic Encephalopathy
Online: 17 June 2024 (12:16:18 CEST)
ARTICLE
|
doi:10.20944/preprints202406.0461.v1
Subject:
Medicine And Pharmacology,
Cardiac And Cardiovascular Systems
Keywords:
peripheral artery disease; molecular modeling; docking; angiogenesis; vascular morphogenesis; chimeric protein
Online: 7 June 2024 (07:32:42 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1678.v1
Subject:
Biology And Life Sciences,
Food Science And Technology
Keywords:
Hesperetin; Xanthine oxidase; Inhibition kinetics; Interaction mechanism; Multi-spectroscopy; Molecular docking
Online: 25 April 2024 (16:01:55 CEST)
ARTICLE
|
doi:10.20944/preprints202312.1822.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Quorum Sensing; Molecular Docking; Phytochemical; Rhamnus Cathartica L; Plant-Based Antimicrobial
Online: 26 December 2023 (01:47:16 CET)
ARTICLE
|
doi:10.20944/preprints202311.1133.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
glutathione; tripeptides; ultrasonic relaxation spectroscopy; molecular docking; self-association; proton-transfer
Online: 17 November 2023 (04:32:02 CET)
ARTICLE
|
doi:10.20944/preprints202310.0918.v1
Subject:
Medicine And Pharmacology,
Hematology
Keywords:
drug sensitivity scores; molecular modeling; molecular docking; four-parameter logistic curve
Online: 16 October 2023 (11:38:46 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1075.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Nocardiopsis dassonvillei SOD(B)ST2SA2; Antibacterial activity; Molecular docking; Listeria monocytogenes
Online: 15 August 2023 (11:45:23 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0232.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Colon Cancer; Apoptosis; BMAP-27; Peptide therapy; Molecular Docking; MD-Simulation
Online: 2 August 2023 (13:22:18 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1124.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
docking; binding free energy; pharmacophore; KPLS; QSAR; alkylhydrazide; histone deacetylases (HDAC)
Online: 16 May 2023 (08:26:45 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0566.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
anticancer agents; microtubules; molecular docking; Plagiochila species; plagiochilin A; α-tubulin.
Online: 19 April 2023 (07:59:13 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0563.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Hevein-lectins; Selaginella moellendorffii; SARS-CoV-2, Spike protein; Docking; Variants
Online: 19 April 2023 (07:44:58 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0008.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
COVID-19; molecular docking; ADMET; marine natural products; Chrysophaentin A; Hymenidin
Online: 1 December 2022 (03:51:30 CET)
ARTICLE
|
doi:10.20944/preprints202206.0392.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Multi Epitope; monkeypox virus (MPXV); Vaccine; Immunoinformatics; In silico; Molecular docking
Online: 29 June 2022 (03:43:30 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0188.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
pyrazolo-pyrido-pyrimidines; cytotoxicity; tumor cell lines; SAR; in silico docking.
Online: 10 September 2021 (15:07:59 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0138.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Agaricus Bisporus; Button Mushroom; Molecular docking; PyRx software; BIOVIA Discovery studio
Online: 8 September 2021 (10:14:03 CEST)
ARTICLE
|
doi:10.20944/preprints202007.0558.v2
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
COVID-19; protein protein interactions; virtual screening; docking; molecular dynamics; zinc
Online: 2 September 2020 (09:48:48 CEST)
ARTICLE
|
doi:10.20944/preprints202008.0306.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Glycyrrhiza uralensis; Glycyrol; Liquiritigenin; cholinesterases; human monoamine oxidases; kinetics; docking simulation.
Online: 13 August 2020 (12:11:26 CEST)
ARTICLE
|
doi:10.20944/preprints202006.0358.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Enzyme inhibition; Secondary Metabolites; In-silico Analysis; Molecular docking; Drug candidates
Online: 30 June 2020 (08:11:28 CEST)
ARTICLE
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Kinase Inhibitor; NEK2; Chemoresistance; Avicennia marina; Marine compounds; Molecular docking; Cancer
Online: 7 June 2020 (11:16:35 CEST)
ARTICLE
|
doi:10.20944/preprints202003.0372.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
COVID-19; SARS-CoV-2; Marine natural product; Virtual screening; Docking
Online: 25 March 2020 (08:23:57 CET)
ARTICLE
|
doi:10.20944/preprints202002.0062.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
Integrase; HIV-1; Naturally occurring polymorphism; diversity; Molecular Modelling; Molecular Docking
Online: 5 February 2020 (11:02:15 CET)
ARTICLE
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
azolines synthesis; quorum sensing; Chromobacterium violaceum CV026; molecular docking; molecular dynamics
Online: 6 May 2019 (08:59:08 CEST)
ARTICLE
|
doi:10.20944/preprints201807.0251.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
docking; epigenetics; epi-informatics; molecular interactions; molecular dynamics; natural products; flavonoids
Online: 14 July 2018 (17:45:16 CEST)
ARTICLE
|
doi:10.20944/preprints201709.0072.v1
Subject:
Engineering,
Control And Systems Engineering
Keywords:
pay load adapter; robotic arm; no-cooperation spacecraft; suitable docking port
Online: 18 September 2017 (07:39:03 CEST)
ARTICLE
|
doi:10.20944/preprints201706.0022.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
HPPD inhibitors; pharmacophore model; molecule docking; HipHop model; virtual screening; ChemDiv
Online: 5 June 2017 (05:16:39 CEST)
ARTICLE
|
doi:10.20944/preprints201609.0073.v1
Subject:
Medicine And Pharmacology,
Endocrinology And Metabolism
Keywords:
diabetes mellitus, molecular docking, thin layer chromatography, alpha amylase, ellagic acid
Online: 20 September 2016 (16:13:12 CEST)
ARTICLE
|
doi:10.20944/preprints202407.1251.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
α-glucosidase inhibitor; biaryl polyketides; molecular docking; molecular dynamics; nonaketide; setomimycin BGC
Online: 17 July 2024 (04:16:49 CEST)
ARTICLE
|
doi:10.20944/preprints202407.0477.v1
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
DENV3; ZIKV; molecular docking; MD simulations; MM/GBSA; compound library; NS5; lycorine
Online: 5 July 2024 (12:04:10 CEST)
ARTICLE
|
doi:10.20944/preprints202403.1884.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Natural products; Molecular Docking, Antiviral Activity; SARS-CoV-2; Cell Proliferation Inhibition
Online: 1 April 2024 (11:54:06 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0666.v1
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
Entamoeba histolytica; rEhHSTF5; oligomerization; monomer; dimer; trimer; HSE_ EhPgp5; EhDBD5; molecular docking
Online: 12 March 2024 (10:24:08 CET)
ARTICLE
|
doi:10.20944/preprints202401.2178.v1
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
Flouroquinolone resistance; Docking analysis; Antimicrobial resistance; Salmonella typhi; Mutation analysis
Online: 1 February 2024 (02:09:55 CET)
COMMUNICATION
|
doi:10.20944/preprints202311.1768.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
BACE1; Hypericin; Alzheimer's disease; Molecular Docking
Online: 29 November 2023 (04:53:56 CET)
COMMUNICATION
|
doi:10.20944/preprints202311.1690.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
serine/threonine protein kinase; amentoflavone; molecular docking; apoptosis
Online: 27 November 2023 (09:09:47 CET)
ARTICLE
|
doi:10.20944/preprints202310.1486.v1
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
heparan sulfate; enoxaparin; coronavirus; SARS-CoV-2; ACE2, absorption inhibition; molecular docking
Online: 24 October 2023 (08:12:50 CEST)
ARTICLE
|
doi:10.20944/preprints202310.0991.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Mori Folium; Eucommiae Cortex; immunosuppression; network pharmacology; molecular docking; molecular dynamics simulations
Online: 17 October 2023 (05:46:14 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1098.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Transcriptional meta-analysis; molecular docking; RT-qPCR; Bioinformatics; Structural-based virtual screening
Online: 15 August 2023 (11:47:28 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0997.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Bigel; Calophyllum inophyllum; Calanolide A; Piscean collagen; Tamanu oil; Molecular Docking; ADMET
Online: 14 August 2023 (08:47:53 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0458.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
polyamine analogs; monoamine oxidases; antiproliferative activity; inhibitors; docking studies; LN-229 cells
Online: 7 August 2023 (11:57:36 CEST)
SHORT NOTE
|
doi:10.20944/preprints202307.0049.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
furan carboxamide; organic synthesis; furoic acid; isoniazid; molecular docking; COX-2 inhibitor
Online: 3 July 2023 (10:19:42 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1231.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
aneurysms; polyphenols; diffusion; stabilization; docking simulations; elastin; collagen; elastin-associated microfibrillar proteins
Online: 16 June 2023 (11:04:39 CEST)
ARTICLE
|
doi:10.20944/preprints202306.0038.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Lagenaria siceraria; In silico study; Drug design; Diabetes mellitus; Molecular docking; ADMET
Online: 1 June 2023 (05:41:13 CEST)
ARTICLE
|
doi:10.20944/preprints202305.0651.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Leucas zeylanica; Highly oxygenated; Diterpenoids; Anti-inflammatory activity; Molecular docking; Zebrafish model
Online: 9 May 2023 (12:09:17 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0869.v1
Subject:
Chemistry And Materials Science,
Food Chemistry
Keywords:
Curcuma longa; curcumins; PTP1B; anti-diabetes; α-glucosidase; turmeric; molecular docking simulation.
Online: 25 April 2023 (03:08:59 CEST)
ARTICLE
|
doi:10.20944/preprints202303.0082.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
CENPA; cell cycle; pan-cancer; diagnostic; prognostic; glioma; immune; protein-ligand docking
Online: 6 March 2023 (02:38:13 CET)
ARTICLE
|
doi:10.20944/preprints202210.0055.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
metapneumovirus; molecular docking; phenolic compounds; glycosides; ellagic acid; RNA-dependent RNA-polymerase
Online: 6 October 2022 (08:40:19 CEST)
REVIEW
|
doi:10.20944/preprints202105.0240.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
LPI, lncRNA, ncRNA, protein, transcriptomics, molecular docking, machine learning, deep learning, databases
Online: 11 May 2021 (10:54:27 CEST)
ARTICLE
|
doi:10.20944/preprints202011.0618.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
Neprilisin; Docking; Molecular Dynamics Simulation; MM-PBSA; Ligand Efficiency Metrics; ADME-Tox
Online: 24 November 2020 (14:21:22 CET)
ARTICLE
|
doi:10.20944/preprints202010.0486.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
COVID-19; carnosine; angiotensin-converting enzyme 2 (ACE2); practitioner; molecular docking; modeling
Online: 23 October 2020 (10:44:07 CEST)
COMMUNICATION
|
doi:10.20944/preprints202003.0395.v2
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Novel coronavirus (SARS-CoV-2); RdRp; HCV; beclabuvir; in silico; molecular docking
Online: 2 April 2020 (11:25:57 CEST)
ARTICLE
|
doi:10.20944/preprints202003.0349.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
novel coronavirus; COVID-19; protease; molecular docking; drug designing; ADME; drug repurposing
Online: 23 March 2020 (09:47:49 CET)
ARTICLE
|
doi:10.20944/preprints201910.0174.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
AQP3 protein; molecular docking; molecular dynamics; MM-GBSA analysis; pharmacophore-based filter
Online: 16 October 2019 (04:37:31 CEST)
ARTICLE
|
doi:10.20944/preprints201807.0427.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Pharmacophore; 3D-QSAR; virtual screening; D3R selective antagonist; molecular docking; CNS-like
Online: 23 July 2018 (14:09:10 CEST)
ARTICLE
|
doi:10.20944/preprints201807.0085.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
CagA; phosphatidylserine; phosphatidylserine mutations; conservation N-terminal CagA; homology modeling; molecular docking
Online: 5 July 2018 (08:34:40 CEST)
ARTICLE
|
doi:10.20944/preprints202409.1721.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Cirsii japonicum; network pharmacology; anti-inflammatory activity; molecular docking; cellular experiment
Online: 23 September 2024 (11:56:21 CEST)
ARTICLE
|
doi:10.20944/preprints202408.1263.v1
Subject:
Medicine And Pharmacology,
Cardiac And Cardiovascular Systems
Keywords:
Network pharmacology; Heat Stress; Myocardial damage; Shikimic acid; Molecular docking; Molecular dynamics simulation
Online: 19 August 2024 (09:22:32 CEST)
ARTICLE
|
doi:10.20944/preprints202408.0976.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Pseudo-Endocannabinoid Receptors; Cannabis; Cannabidiol; Computational Biology; Induced-Fit Docking; Molecular Dynamic Simulations
Online: 16 August 2024 (03:05:49 CEST)
ARTICLE
|
doi:10.20944/preprints202405.1786.v1
Subject:
Biology And Life Sciences,
Food Science And Technology
Keywords:
Epigallocatechin gallate; Polyphenol; Bioaccessibility; Molecular Docking; Caco-2 cell assay; Anti-proliferative activity
Online: 27 May 2024 (17:26:53 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0717.v1
Subject:
Biology And Life Sciences,
Animal Science, Veterinary Science And Zoology
Keywords:
Lumpy skin disease; DNA polymerase; potential inhibitors; phytocompounds; antiviral drug compounds; molecular docking
Online: 13 March 2024 (07:58:39 CET)
ARTICLE
|
doi:10.20944/preprints202402.0731.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Benzofuran; Alzheimer’ s disease; AChEs; BChE; BACE1; docking study, Molecular dynamics simulations
Online: 13 February 2024 (10:43:07 CET)
COMMUNICATION
|
doi:10.20944/preprints202401.1639.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
E. coli; Hypericin; Docking analysis; Mcule Server
Online: 23 January 2024 (06:45:09 CET)
COMMUNICATION
|
doi:10.20944/preprints202312.0367.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Rab proteins; Polydatin; Docking analysis; Autodock Vina
Online: 6 December 2023 (10:32:50 CET)
COMMUNICATION
|
doi:10.20944/preprints202311.1666.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
HDACs, curcumin; molecular docking
Online: 27 November 2023 (09:08:47 CET)
ARTICLE
|
doi:10.20944/preprints202311.1539.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Molecular docking; Clitoria ternatea; CYP51 virulence factor; Candida albicans; oral candidiasis; anti-fungal
Online: 24 November 2023 (02:54:50 CET)
REVIEW
|
doi:10.20944/preprints202311.0839.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Oxime and oxime ether moieties; Anticancer activities; Physicochemical properties; SAR and docking studies
Online: 14 November 2023 (11:39:13 CET)
ARTICLE
|
doi:10.20944/preprints202310.1652.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
indanone; thio-carbohydrazones; isatin; metals-synthesis-organometallics; computational study; molecular docking; antimicrobial activity
Online: 26 October 2023 (07:09:46 CEST)
ARTICLE
|
doi:10.20944/preprints202310.0013.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
tumor multidrug resistance; P-glycoprotein; pyxinol amino acid ester derivatives; molecular docking; metabolomics
Online: 1 October 2023 (08:32:50 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1793.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
bioactive compounds; black sea cucumbers; cancer; drug-target interactions; machine learning; molecular docking
Online: 26 June 2023 (10:36:43 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1240.v1
Subject:
Computer Science And Mathematics,
Geometry And Topology
Keywords:
Intrinsically Disordered Proteins; protein-protein interaction; Geometric features; Binding affinity; Rigid-body docking
Online: 16 June 2023 (12:31:06 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1174.v2
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Eurycoma longifolia; quassinoids; cancer cell lines; apoptosis; TNF-α; DHFR; molecular docking; ADMET.
Online: 22 May 2023 (11:02:09 CEST)
REVIEW
|
doi:10.20944/preprints202305.1496.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Quercetin; xanthine oxidase; myeloperoxidase; nicotinamide adenine dinucleotide phosphate oxidase; lipoxygenase; monoamine oxidase; docking
Online: 22 May 2023 (10:12:36 CEST)
ARTICLE
|
doi:10.20944/preprints202304.1055.v1
Subject:
Medicine And Pharmacology,
Urology And Nephrology
Keywords:
Ischemia/reperfusion injury; Molecular docking; Bibliometric analysis; Kidney reperfusion; Kidney transplantation; Renal resection
Online: 27 April 2023 (07:25:20 CEST)
ARTICLE
|
doi:10.20944/preprints202303.0502.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Tuberculosis; Biscoumarins; Ligand molecules; DprE1; Anti-tuberculosis activity; Molecular docking; MD Simulation; Cytotoxicity
Online: 29 March 2023 (04:21:45 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0329.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Mixed-Ligands; DFT Calculations; HOMO; LUMO; Antimicrobial; Antioxidant Assays; and Molecular Docking Analysis
Online: 19 December 2022 (07:43:08 CET)
ARTICLE
|
doi:10.20944/preprints202211.0031.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
GPCRs; Kappa opioid receptor; Salvinorin A; Natural products; docking; molecular dynamics simulations; dynophores
Online: 1 November 2022 (14:20:16 CET)
ARTICLE
|
doi:10.20944/preprints202210.0398.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Perfluorinated derivatives; Nucleophilic Aromatic Substitution; Bioconjugation; IR and 19F-NMR simulations; Molecular Docking
Online: 26 October 2022 (04:01:55 CEST)
ARTICLE
|
doi:10.20944/preprints202210.0302.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
poxviruses; monkeypox virus; envelope proteins; drug repurposing; bioactive phytochemicals; molecular docking, molecular simulation
Online: 20 October 2022 (09:32:02 CEST)
ARTICLE
|
doi:10.20944/preprints202206.0144.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Molecular docking; molecular dynamics; pharmacophore; molecular modeling; XIAP protein; protein inhibitor; anticancer activity
Online: 9 June 2022 (11:08:29 CEST)
ARTICLE
|
doi:10.20944/preprints202203.0328.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
Zika Virus; Flavonoids; Azadirachta indica; Molecular Docking; Molecular Dynamics Simulation; Binding free energy
Online: 24 March 2022 (09:31:59 CET)
ARTICLE
|
doi:10.20944/preprints202111.0568.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Graptopetalum paraguayense E. Walter; anti-HSV activities; hydroxybenzoic (phenolic) acids; molecular docking; DFT.
Online: 15 December 2021 (10:58:46 CET)
ARTICLE
|
doi:10.20944/preprints202004.0439.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
SARS-CoV-2; COVID-19; spike glycoprotein; variability; molecular docking; molecular dynamics; inhibitors
Online: 24 April 2020 (11:42:01 CEST)
ARTICLE
|
doi:10.20944/preprints202004.0334.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
SARS-COV-2; folding/unfolding; antiparasitic; molecular docking; molecular dynamics; COVID-19; Ivermectin
Online: 19 April 2020 (06:56:09 CEST)
COMMUNICATION
|
doi:10.20944/preprints202004.0146.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Coronavirus Disease 2019; SARS-CoV-2; main protease; molecular docking-based virtual screening
Online: 9 April 2020 (09:34:45 CEST)
ARTICLE
|
doi:10.20944/preprints201901.0062.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
small molecule; ligand; receptor; docking; molecular dynamics; DNA repair; inhibition; PCNA; ADME; toxicology
Online: 8 January 2019 (11:10:26 CET)