ARTICLE
|
doi:10.20944/preprints202003.0226.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
COVID-2019; Mpro; 6LU7; medicinal plant compounds; docking
Online: 13 March 2020 (03:19:02 CET)
ARTICLE
|
doi:10.20944/preprints202003.0333.v1
Subject:
Medicine And Pharmacology,
Pathology And Pathobiology
Keywords:
COVID-19; SARS-CoV-2; molecular docking; flavonoids
Online: 23 March 2020 (04:30:47 CET)
ARTICLE
|
doi:10.20944/preprints202003.0455.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
COVID-19; Essential oil; Eucalyptol; Molecular docking
Online: 31 March 2020 (10:16:13 CEST)
BRIEF REPORT
|
doi:10.20944/preprints202002.0242.v2
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)
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)
COMMUNICATION
|
doi:10.20944/preprints202002.0418.v2
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
virtual screening; molecular docking; drug repurposing; drug repositioning; anti-viral drugs; Coronavirus; COVID-19; 2019-nCoV; SARS-CoV-2
Online: 9 March 2020 (02:29:04 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
|
doi:10.20944/preprints202002.0438.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
COVID-19; Simeprevir; Protease inhibitor; Virtual screening; Docking
Online: 28 February 2020 (13:14:38 CET)
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/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)
ARTICLE
|
doi:10.20944/preprints202002.0308.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
SARS-CoV-2; COVID-19; 3CL protease; molecular docking; molecular dynamics and simulations
Online: 23 February 2020 (02:17:46 CET)
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/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/preprints202003.0372.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/preprints201610.0016.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
molecular dynamics simulation; virtual screening; molecular docking; prostate cancer; caveolin-1
Online: 7 October 2016 (12:09:06 CEST)
ARTICLE
|
doi:10.20944/preprints202004.0149.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
COVID-19; SARS-CoV-2; Mpro; Molecular docking; MM-GBSA
Online: 9 April 2020 (11:05:55 CEST)
BRIEF REPORT
Subject:
Biology And Life Sciences,
Cell And Developmental Biology
Keywords:
SARS-CoV2; spike; receptor–ligand docking; super infection
Online: 20 March 2020 (08:30:40 CET)
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/preprints201701.0040.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Sarcocystis neurona; EPM; docking; apicomplexans; phylogeny; homology modeling
Online: 9 January 2017 (05:19:32 CET)
ARTICLE
|
doi:10.20944/preprints201608.0198.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
huperzine A-AChE; molecular docking; intermolecular interaction; quantum chemical calculation; charge density distribution; atomic charges; dipole moment; electrostatic potential; toxicity analysis
Online: 23 August 2016 (12:33:27 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)
BRIEF REPORT
|
doi:10.20944/preprints202005.0084.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
SARS-CoV-2; Vitamin D; Ivermectin; RNA-dependent-RNA polymerase; Spike glycoprotein; Knowledge based docking
Online: 5 May 2020 (15:18:30 CEST)
HYPOTHESIS
|
doi:10.20944/preprints202003.0247.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
SARS-CoV-2; COVID-19; molecular docking; Chinese medicine; lithospermic acid B; specnuezhenide; neonuezhenide; rutin; neodiosmin
Online: 15 March 2020 (15:11:22 CET)
ARTICLE
|
doi:10.20944/preprints201901.0307.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
molecular docking; fluoroquinolones; antimicrobial activity
Online: 30 January 2019 (09:31:52 CET)
ARTICLE
|
doi:10.20944/preprints202005.0199.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
SARS-CoV-2; COVID-19; CADD; virtual screening; approved drugs; drug repurposing; essential targets; molecular docking; molecular dynamics simulations
Online: 11 May 2020 (13:14:18 CEST)
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/preprints201710.0143.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
cheminformatics; docking simulation; drug repositioning; thiopurine; tyrosinase
Online: 22 October 2017 (14:03:13 CEST)
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/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/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
|
doi:10.20944/preprints201803.0003.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
derivatives of N-phenylanthranilic acids; anti-inflammatory activity; flexible molecular docking; microsomal prostaglandin E synthase-1
Online: 1 March 2018 (04:58:58 CET)
ARTICLE
|
doi:10.20944/preprints201806.0039.v1
Subject:
Engineering,
Bioengineering
Keywords:
Protein A; Heptapeptide; M13 Phage-Display; ELISA; Fc; purification; docking; molecular dynamics simulations
Online: 4 June 2018 (12:03:52 CEST)
ARTICLE
|
doi:10.20944/preprints201908.0238.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
aurora kinase A; molecular docking; DFT; MD simulation
Online: 23 August 2019 (05:01:40 CEST)
ARTICLE
|
doi:10.20944/preprints201710.0200.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
4-Thiazolidinones; ORAC assay; Metalloproteinase-9; Docking study; Keratinocytes cultures; Nuclear factor -kB.
Online: 31 October 2017 (16:36:16 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)
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)
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/preprints202004.0329.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
SARS-CoV-2; COVID-19; protease; docking; pharmacophore; Zinc15
Online: 19 April 2020 (05:33:03 CEST)
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/preprints201805.0133.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
antioxidant potential; molecular docking; molecular descriptors; binding free energy; free radicals; oxidative stress
Online: 8 May 2018 (15:38:38 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)
CONCEPT PAPER
|
doi:10.20944/preprints202004.0282.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
SARS-CoV-2; Penicillamine; spike protein; docking
Online: 16 April 2020 (15:44:39 CEST)
ARTICLE
|
doi:10.20944/preprints202004.0390.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
SARS-CoV-2; COVID-19; SARS-CoV; ACE2; spike protein; phosphorylation; O-β-GlcNAcylation; molecular docking; chloroquine; 2-hydroxybenzohydrazine
Online: 22 April 2020 (06:01:00 CEST)
ARTICLE
|
doi:10.20944/preprints201908.0223.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
LSD1; molecular inhibitors; thieno[3,2-b]pyrrole-5-carboxamide derivatives; Molecular docking; 3D-QSAR; Molecular dynamics simulations
Online: 21 August 2019 (09:54:43 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/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/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)
REVIEW
|
doi:10.20944/preprints201912.0131.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
single nucleotide polymorphism; docking; molecular dynamics; in-silico studies; protein dynamics; missense; prediction algorithm; mutation
Online: 10 December 2019 (07:56:43 CET)
ARTICLE
|
doi:10.20944/preprints202004.0161.v2
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
COVID-19; docking; drug repurposing; natural products; in silico drug design; viral replication inhibition
Online: 1 June 2020 (02:42:54 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/preprints201805.0085.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
7-acetamido-2-aryl-5-bromoindoles; trifluoroacetylation; cytotoxicity; apoptosis; tubulin polymerization; molecular docking
Online: 4 May 2018 (07:47:06 CEST)
ARTICLE
|
doi:10.20944/preprints201803.0014.v1
Subject:
Engineering,
Automotive Engineering
Keywords:
Spaceborne Sail; Drag Sail; Solar Sail; Space Tug; Docking; Berthing; Debris Mitigation; (Active) Debris Removal; Space Resources (Mining); Stopover Cycler
Online: 1 March 2018 (16:51:32 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)
ARTICLE
|
doi:10.20944/preprints202106.0387.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
3-Acetyl indole; Biological Evaluations; Molecular Docking; thioglycollic acid; ethylene diamine and hydrazine hydrate
Online: 15 June 2021 (08:57:00 CEST)
ARTICLE
|
doi:10.20944/preprints201812.0336.v1
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
complement factor H (CFH); molecular docking; molecular dynamics (MD) simulation; computational alanine scanning (CAS); experimental alanine scanning (EAS)
Online: 28 December 2018 (06:55:53 CET)
ARTICLE
|
doi:10.20944/preprints201902.0124.v4
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
enzymes Cyclooxygenase, ligand, metabolites, antiinflammatory, Molecular Docking
Online: 29 May 2019 (11:39:02 CEST)
ARTICLE
|
doi:10.20944/preprints201808.0516.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
ALK5 inhibitor; TGF-β; kinase assay; selectivity; docking
Online: 30 August 2018 (05:52:08 CEST)
ARTICLE
|
doi:10.20944/preprints201901.0086.v1
Subject:
Business, Economics And Management,
Finance
Keywords:
Quinoxaline Analogs, Synthesis, Thymidine phosphorylase inhibition, Molecular docking
Online: 9 January 2019 (13:23:49 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)
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
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)
REVIEW
|
doi:10.20944/preprints202102.0529.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Caver Web; databases; libraries; microbial products; PredictSNPonco; molecular docking; molecular targets; mutations; treatment; virtual screening; web tools
Online: 23 February 2021 (15:59:19 CET)
ARTICLE
|
doi:10.20944/preprints202108.0512.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
oyster mushroom (Pleurotus sp.); PARP protein; 4UND protein; molecular docking; PyRx; BIOVIA drug discovery
Online: 26 August 2021 (16:15:06 CEST)
ARTICLE
|
doi:10.20944/preprints201907.0284.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
obesity; herbal medicine; molecular docking; α-amylase
Online: 25 July 2019 (08:12:19 CEST)
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)
ARTICLE
|
doi:10.20944/preprints201906.0091.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
apoptosis; cyclosaplin; molecular docking; protein kinases; Sandalwood
Online: 11 June 2019 (09:45:07 CEST)
ARTICLE
|
doi:10.20944/preprints202301.0076.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
COVID-19; drug repurposing; long COVID; molecular docking; molecular dynamics; SARS-CoV-2
Online: 4 January 2023 (09:38:47 CET)
COMMUNICATION
|
doi:10.20944/preprints202104.0524.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
machine learning; Gaussian; nanoparticles; descriptors; docking; simulations; PLGA
Online: 20 April 2021 (09:47:24 CEST)
ARTICLE
|
doi:10.20944/preprints202108.0359.v2
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
1, 2, 4-Triazine; Lanosterol 14a-demethylase (CYP51); Drug Resistance; Molecular Docking; Molecular Dynamic Simulation.
Online: 17 August 2021 (12:27:02 CEST)
ARTICLE
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)
ARTICLE
|
doi:10.20944/preprints202010.0098.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Tuberculosis; 4-hydroxybenzaldehyde; bergapten; molecular docking
Online: 5 October 2020 (15:39:44 CEST)
ARTICLE
|
doi:10.20944/preprints202103.0062.v1
Subject:
Medicine And Pharmacology,
Gastroenterology And Hepatology
Keywords:
Xanthohumol; Colon cancer; Molecular docking, DFT, ADMET
Online: 2 March 2021 (09:51:01 CET)
ARTICLE
|
doi:10.20944/preprints201907.0233.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
transcription factor; protein; DNA; protein-nucleic acid cross-linking; quantitative cross-linking; transplatin; trans-dichlorodiamineplatinum(II); hydrogen-deuterium exchange; FOXO4; molecular modeling; molecular docking
Online: 22 July 2019 (08:03:27 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/preprints202011.0446.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Alkaloids; Anti-Onchocercal; Bisindoles; Docking; Homology Modeling; Monoindoles.
Online: 17 November 2020 (11:13:54 CET)
ARTICLE
|
doi:10.20944/preprints201909.0130.v1
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)
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/preprints202010.0576.v2
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Antimalarial; Erythrina fusca; Phaseolin; Molecular docking; Phytochemical analysis
Online: 21 October 2021 (12:08:52 CEST)
ARTICLE
Subject:
Computer Science And Mathematics,
Mathematical And Computational Biology
Keywords:
c-src-tyrosine kinase; QSAR; molecular descriptors; virtual screening; drug discovery; cancer; molecular docking
Online: 25 October 2019 (11:21:43 CEST)
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
|
doi:10.20944/preprints201912.0374.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
alpha-fetoprotein; estrogens; selective estrogen receptor modulators; homology-based modeling; molecular docking; protein-ligand interaction; amino acid substitutions
Online: 29 December 2019 (08:08:23 CET)
ARTICLE
|
doi:10.20944/preprints202108.0384.v1
Subject:
Biology And Life Sciences,
Plant Sciences
Keywords:
Silybum Marianum; Molecular Docking; Parp Protein; 4UND protein
Online: 18 August 2021 (14:14:01 CEST)
REVIEW
|
doi:10.20944/preprints202308.0887.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Drug Discovery; Drug Repurposing; SARS-CoV-2; COVID; Molecular Docking; QSAR; Molecular Dynamic; Virtual Screening; Drug Design
Online: 11 August 2023 (09:03:55 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0101.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
E6; variants; MAGI-1; molecular dynamic simulation; docking
Online: 6 September 2021 (13:51:17 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0564.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
Neurological activity; GC-MS; ADMET profile; Molecular Docking; Beta-amyloid precursor protein; Alzheimer’s disease
Online: 26 July 2021 (10:27:40 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/preprints202102.0589.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
serotonin transporter (SERT); thiadiazines; serotonin receptors 3 and 1A (5-HT3 and 5-HT1A); docking energy; binding affinity; binding mechanisms; electrophysiology in vivo
Online: 25 February 2021 (15:23:26 CET)
ARTICLE
|
doi:10.20944/preprints202012.0206.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Crinipellin; Alliacol-B; cycloaddition; dearomatization; docking study
Online: 8 December 2020 (16:58:31 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
|
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/preprints202206.0274.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Cyclea peltata; Diabetes Mellitus; Docking; Schrodinger; Alpha amylase; Inhibition
Online: 20 June 2022 (14:33:11 CEST)
ARTICLE
|
doi:10.20944/preprints202105.0171.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
C. dichotoma; Flavonoids; Antidiabetic; alpha-glucosidase, alpha-amylase, Docking; ADMET
Online: 10 May 2021 (11:02:24 CEST)
ARTICLE
|
doi:10.20944/preprints202108.0403.v1
Subject:
Engineering,
Bioengineering
Keywords:
Phytocompounds; Binding energy; ADMET; Molecular docking
Online: 19 August 2021 (12:05:34 CEST)
ARTICLE
|
doi:10.20944/preprints201812.0173.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile; X-ray diffraction; DFT; molecular orbital calculations; fluorescence; docking; nNOS; fluorescent ligand
Online: 14 December 2018 (11:41:20 CET)
ARTICLE
|
doi:10.20944/preprints201811.0574.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
activity cliff; activity landscape plotter; epigenetics; docking; drug discovery; D-tools; molecular dynamics; Epi-polypharmacology; SmART; structure-activity relationships
Online: 26 November 2018 (07:14:05 CET)
ARTICLE
|
doi:10.20944/preprints202205.0349.v1
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)
ARTICLE
|
doi:10.20944/preprints202009.0689.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Molecular docking; α-Pyrone; antileukemic; CRM1inhibitors
Online: 28 September 2020 (15:35:00 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)
REVIEW
|
doi:10.20944/preprints202311.0852.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
Computer-Aided Drug Design (CADD); Machine Learning and Artificial Intelligence (AI); Drug discovery; Chemoinformatics; Molecular modeling; Molecular Docking; Target identification
Online: 14 November 2023 (16:54:42 CET)
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)