Prediction of potential inhibitors for RNA-dependent RNA polymerase of SARS-CoV-2 using comprehensive drug repurposing and molecular docking approachResearch article Published on 2020-11-012022-10-05 Journal: International journal of biological macromolecules [Category] SARS, 신약개발, [키워드] addition ADME Amino acid Analysis approach Comparative complexes Compound compounds computational approach COVID-19 drug drug candidate drug target drug-likeness effective effective drug effective inhibitor enzyme feature fidaxomicin Health hotspot inhibitor inhibitory Interaction molecular docking pandemic predict prediction prevalence of COVID-19 RdRP rifabutin Rifapentine RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 replication scientist Structural analysis Toxicity Virtual screening ZINC database [DOI] 10.1016/j.ijbiomac.2020.09.098 [Article Type] Research article
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: Insights from a molecular mechanics-assisted structure-based virtual screening experimentResearch article Published on 2020-11-012022-10-05 Journal: Journal of molecular graphics & modelling [Category] SARS, 신약개발, [키워드] ACE2 approved Cell clinically cofactor Contact COVID-19 COVID-19 outbreak Critical disease docked drug drug candidate drug library drug repositioning drugs Entry inhibitor enzyme experiment exterior generate human ACE2 in silico inhibitor inhibitors Initially insight introduced Ligand ligands mechanism membrane-bound molecular molecular docking peptide protective role receptor residue SARS-CoV-2 screened shifting therapeutic therapeutic target Virtual screening [DOI] 10.1016/j.jmgm.2020.107697 [Article Type] Research article
Hijacking SARS-CoV-2/ACE2 Receptor Interaction by Natural and Semi-synthetic Steroidal Agents Acting on Functional Pockets on the Receptor Binding DomainChemistry Published on 2020-10-232022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] ACE2 acute respiratory syndrome agent aggregate angiotensin approach bile acids binding binding site caused clinically Consensus coronavirus coronavirus disease COVID-19 derivative domain drug drug repurposing and repositioning Evidence exploratory help identify in silico Approach in vitro inhibit inhibitors Interaction molecular natural Naturally nutraceuticals pocket Protein RBD Receptor binding domain reduce respiratory tract infection SARS CoV-2 SARS-CoV-2 SARS-CoV-2 entry secondary bile acid spike Spike protein the RBD the SARS-CoV-2 the Spike to define Viral proteins Virtual screening β-sheet [DOI] 10.3389/fchem.2020.572885 PMC 바로가기 [Article Type] Chemistry
In silico identification of drug candidates against COVID-19Research article Published on 2020-10-202022-10-05 Journal: Informatics in Medicine Unlocked [Category] 신약개발, [키워드] approved drug binding binding affinity binding energy caused clinical trial COVID-19 COVID-19 pandemic disease docked drug candidate drug candidates drug design Drug repurposing effective experiment Health HIV-1 protease inhibitor inhibitor Inhibitory effects ligand-protein docking main protease medication MPro RdRP Remdesivir RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 main protease SARS-CoV-2 Mpro screened tested therapeutic strategy Treatment Virtual screening [DOI] 10.1016/j.imu.2020.100461 [Article Type] Research article
Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapyArticle Published on 2020-10-152023-07-11 Journal: Virus research [Category] SARS, [키워드] Coronavirus disease 2019 Drug discovery main protease molecular dynamics simulations SARS-CoV-2 Virtual screening [DOI] 10.1016/j.virusres.2020.198102 PMC 바로가기
Computational guided drug repurposing for targeting 2′-O-ribose methyltransferase of SARS-CoV-2Article Published on 2020-10-152023-07-06 Journal: Life sciences [Category] SARS, [키워드] 2-O-methyltransferase FDA approved Drugs repurposing SARS-CoV-2 Virtual screening [DOI] 10.1016/j.lfs.2020.118169 PMC 바로가기
Computer-aided drug design against spike glycoprotein of SARS-CoV-2 to aid COVID-19 treatmentResearch article Published on 2020-10-152022-10-05 Journal: Heliyon [Category] 신약개발, [키워드] 3D structure ACE2 aligned angiotensin Anti-viral drugs approach AutoDock bioinformatics Cambridge Cell cell entry Compound computational analysis computer-aided drug design conducted conserved COVID-19 COVID-19 infection criteria database docking drug Drug binding drug design drugs eight FIVE glycoprotein GRP78 host receptor immunology in silico in silico analysis Infectious disease interact interacting residue Interaction involved Lead compounds motif NCBI predicted Prevent RBD RBM RBM region receptor Receptor binding domain residue Result retrieved Safe SARS-CoV-2 screened sequence spike glycoprotein the Spike Toxicity Treatment viral entry Viral protein Virology Virtual screening viruses was performed was used [DOI] 10.1016/j.heliyon.2020.e05278 [Article Type] Research article
Furin: A Potential Therapeutic Target for COVID-19Article Published on 2020-10-052022-10-30 Journal: iScience [Category] COVID-19, [키워드] Analysis anti-parasitic drug approved drug Betacoronavirus Compound Computational Molecular Modelling concerning COVID-19 disease drugs Effect Efficiency furin furin cleavage site highest hydrolyzed inhibitor inhibitory effect International membrane fusion motif other coronaviruses Potential potential therapeutic target Protein public health emergency responsible SARS-CoV-2 SARS-CoV-2-S screened spike target the Spike Treatment unique Virology Virtual screening [DOI] 10.1016/j.isci.2020.101642 PMC 바로가기 [Article Type] Article
Structural analysis, virtual screening and molecular simulation to identify potential inhibitors targeting 2′-O-ribose methyltransferase of SARS-CoV-2 coronavirusResearch Article Published on 2020-10-042023-07-01 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, [키워드] inhibitor KDKE motif methyltransferase Molecular dynamics simulation nsp16 SARS-CoV-2 Virtual screening [DOI] 10.1080/07391102.2020.1828172 PMC 바로가기 [Article Type] Research Article
A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS-CoV-2Article Published on 2020-10-012023-07-06 Journal: Molecular informatics [Category] SARS, [키워드] common hits approach coronavirus COVID-19 docking consensus approach in silico molecular docking Virtual screening [DOI] 10.1002/minf.202000090 PMC 바로가기