BANΔIT: B’-Factor Analysis for Drug Design and Structural BiologyBANΔIT: 약물 설계 및 구조 생물학을 위한 B'-인자 분석Article Published on 2021-01-012022-08-31 Journal: Molecular informatics [Category] SARS, 신약개발, [키워드] Analysis analyzed B-factor bioinformatics Biology browser change complexes downloaded drug drug design graphical user interface Interpretation Molecular modeling normalization profile profiles protease inhibitors Protein Protein flexibility. protein structures protein-ligand protein-ligand interactions provide SARS CoV SARS CoV-2 source code Structure toolkit Usability X-ray [DOI] 10.1002/minf.202000144 PMC 바로가기 [Article Type] Article
Computational and network pharmacology analysis of bioflavonoids as possible natural antiviral compounds in COVID-19Research article Published on 2020-12-232022-10-05 Journal: Informatics in Medicine Unlocked [Category] 치료제, [키워드] amentoflavone Analysis Antiviral Bioflavonoid Bioflavonoids complexes Compound COVID-19 docking Dynamics Effectiveness endoribonuclease glycyrrhizic acid In-silico study Inflammation inhibiting leukocyte Ligand MAPK MERS Middle East modulation molecular molecular docking Molecular docking study Molecular dynamics simulation Mulberroside natural antiviral network pharmacology Novel Coronavirus-2 oxidative stress p53 performed plant protease protein-ligand Proteins RBD respiratory S protein SARS CoV-2 SARS-CoV-2 protein selected signaling pathway Spike protein target proteins the receptor-binding domain therapy TNF trajectory transendothelial migration Treatment Wnt [DOI] 10.1016/j.imu.2020.100504 [Article Type] Research article
Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (M pro ) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking StudyResearch Article Published on 2020-12-232022-10-28 Journal: Scientifica [Category] COVID-19, [키워드] acute respiratory syndrome antimalarial antiretroviral drug approach AutoDock binding free energy calculated candidate caused Chloroquine complex Compound compounds coronavirus coronavirus disease COVID-19 criteria determine docking docking score drug drugs electrophilic evaluate evaluated FDA FIVE gallate glycoprotein hesperidin highest affinity humans hydroxychloroquine sulfate in vitro in vivo indicated Infection inhibit inhibitors investigated kaempferol M pro meet molecular docking nucleophilic oral bioavailability outbreak pandemic plant Potential proliferation protease protein-ligand reactivity Region researcher SARS-CoV-2 selected spike spike glycoprotein treat Treatment was performed were used [DOI] 10.1155/2020/6307457 PMC 바로가기 [Article Type] Research Article
Novel cyclohexanone compound as a potential ligand against SARS-CoV-2 main-proteaseSARS-CoV-2 메인 프로테아제에 대한 잠재적 리간드로서의 새로운 사이클로헥사논 화합물Article Published on 2020-12-012022-09-11 Journal: Microbial pathogenesis [Category] SARS, 치료제, [키워드] active site anti-viral activity binding energy COVID-19 Curcumin cyclohexanone Cys145 docking Docking studies drug drug candidate Efficacy exhibit His41 Hydroxychloroquine Interaction Ligand Lopinavir MDs molecular dynamics Molecular dynamics simulation MPro novel nucleoside pharmacokinetics protease Protease activity Protease inhibitor protein-ligand Remdesivir residue Safe SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV-2 mpro. Taking Toxicity unique Viral [DOI] 10.1016/j.micpath.2020.104546 PMC 바로가기 [Article Type] Article
Molecular Insights into Human Transmembrane Protease Serine-2 (TMPS2) Inhibitors against SARS-CoV2: Homology Modelling, Molecular Dynamics, and Docking StudiesArticle Published on 2020-10-292022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] 3D structure ACE2 acute respiratory syndrome Amino acid binding affinity caused complexes coronavirus COVID-19 Dynamics Environment enzyme gabexate homology model host cell Human in silico inhibitors insight Ligand MD simulation molecular dynamics Molecular dynamics simulation novel corona virus pandemic performed predicted priming Protein protein-ligand required S protein SARS-CoV2 SARS-CoV2 infection sequence serine protease stability TMPRSS2 TMPRSS2 gene encode TMPS2 Treatment virus was performed [DOI] 10.3390/molecules25215007 PMC 바로가기 [Article Type] Article
Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat’s Claw) against the Main Protease 3CL pro of SARS-CoV-2 by Molecular ModelingResearch Article Published on 2020-09-302022-10-31 Journal: Evidence-based Complementary and Alternative Medicine : eCAM [Category] COVID-19, [키워드] 3CL pro acute respiratory syndrome antiviral property approach binding bioinformatics calculated Candidates carried caused Claw complementary component components Compound coronavirus COVID-19 disease docked docking drug drug-likeness Effect effective Effectiveness effort evaluate in silico in silico Approach inhibitor Interaction Ligand M pro modeling molecular pathway Potential predicted profile protease protein-ligand reported SARS-CoV-2 the SARS-CoV-2 therapeutic therapeutic effect therapy treat Treatment treatment for COVID-19 Uncaria [DOI] 10.1155/2020/4932572 PMC 바로가기 [Article Type] Research Article
Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico StudyResearch Article Published on 2020-09-222022-10-27 Journal: BioMed Research International [Category] COVID-19, [키워드] absence acute respiratory syndrome addition alkaloid approved binding binding energy catastrophic caused claimed complex Compound coronavirus Culture disease docking drug drugs evaluate exhibited global pandemic Health In silico methods inhibit inhibitory investigated molecular New Potential protease Protein protein-ligand Proteins required Result RNA-dependent RNA polymerase SARS-CoV-2 stability Viral protein Virus Disease was used widespread [DOI] 10.1155/2020/5324560 PMC 바로가기 [Article Type] Research Article
Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico StudyResearch Article Published on 2020-09-222022-10-27 Journal: BioMed Research International [Category] Coronavirus, COVID-19, MERS, SARS, [키워드] absence acute respiratory syndrome addition alkaloid approved binding binding energy catastrophic caused claimed complex Compound coronavirus Culture disease docking drug drugs evaluate exhibited global pandemic Health In silico methods inhibit inhibitory investigated molecular New Potential protease Protein protein-ligand Proteins required Result RNA-dependent RNA polymerase SARS-CoV-2 stability Viral protein Virus Disease was used widespread [DOI] 10.1155/2020/5324560 PMC 바로가기 [Article Type] Research Article
Novel Binding Mechanisms of Fusion Broad Range Anti-Infective Protein Ricin A Chain Mutant-Pokeweed Antiviral Protein 1 (RTAM-PAP1) against SARS-CoV-2 Key Proteins in SilicoBrief Report Published on 2020-09-172022-10-28 Journal: Toxins [Category] COVID-19, SARS, [키워드] antibody Antiviral antiviral agent binding mechanism caused chain characterized COVID-19 docking docking result experiment functions fusion fusion protein fusion proteins high affinity in silico mice New coronavirus novel pandemic pokeweed antiviral protein Protein protein-ligand Proteins Range ribosome-inactivating proteins ricin SARS-CoV-2 Structure target the SARS-CoV-2 therapeutic Therapies Toxicity Vaccines virus [DOI] 10.3390/toxins12090602 PMC 바로가기 [Article Type] Brief Report
In Silico Identification of Potential Natural Product Inhibitors of Human Proteases Key to SARS-CoV-2 InfectionArticle Published on 2020-08-222022-10-30 Journal: Molecules [Category] COVID-19, MERS, [키워드] Anti-inflammatory Antiviral approved drug AutoDock binding energy binding site cathepsin L clinical trial complexes country COVID-19 death docked entry of SARS-CoV-2 filtered host cell Human identification identify in vitro in vivo inhibitor inhibitors of TMPRSS2 Interaction Ligand molecular molecular docking molecular dynamics natural non-covalent interactions performed Phytochemical inhibitors plant plants Potential produced product protease Proteases Protein protein-ligand recent residue responsible SARS-CoV-2 SARS-COV-2 infection shown specificity spread to stability target proteases TMPRSS2 treat Vaccine Virtual screening was used were used [DOI] 10.3390/molecules25173822 PMC 바로가기 [Article Type] Article