Arbidol: A potential antiviral drug for the treatment of SARS-CoV-2 by blocking trimerization of the spike glycoproteinShort Communication Published on 2020-04-282023-06-14 Journal: International journal of antimicrobial agents [Category] MERS, SARS, [키워드] Antiviral coronavirus COVID-19 molecular dynamics spike glycoprotein [DOI] 10.1016/j.ijantimicag.2020.105998 PMC 바로가기 [Article Type] Short Communication
Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling StudyArticle Published on 2020-04-232022-10-30 Journal: Marine Drugs [Category] COVID-19, SARS, [키워드] acute respiratory syndrome Antiviral approach approaches caused Consensus coronavirus coronavirus COVID-19 docking drugs Effectiveness global public health highlight HIV protease inhibitor inhibitor inhibitors involved library lifecycle likelihood Lopinavir M pro marine natural product MERS middle MNP modeling molecular molecular docking molecular dynamics natural outbreak pharmacological target product protease Protein provide SARS-CoV SARS-CoV-2 screened Screening Spread syndrome these compound Treatment Virtual screening [DOI] 10.3390/md18040225 PMC 바로가기 [Article Type] Article
Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidaseArticle Published on 2020-01-012023-06-23 Journal: Journal of computer-aided molecular design [Category] 신종인플루엔자, [키워드] E119D/H274Y mutant H1N1 molecular dynamics neuraminidase Oseltamivir resistance. [DOI] 10.1007/s10822-019-00251-7 PMC 바로가기
Potential Broad Spectrum Inhibitors of the Coronavirus 3CL pro : A Virtual Screening and Structure-Based Drug Design StudyArticle Published on 2015-12-152022-10-28 Journal: Viruses [Category] Coronavirus, [키워드] 3CL pro 3CLpro acute respiratory syndrome Antiviral approach can be used Cluster Compound Consensus coronavirus coronavirus cross defined disease drug drug design drug target experiments Features Glide highlight Human human coronaviruses Infection inhibitor less likelihood MERS Middle East molecular molecular docking molecular dynamics outbreak Potential provide screened Screening sequence homology significantly Spectrum Structure-based drug design subset syndrome these compound Virtual screening [DOI] 10.3390/v7122963 PMC 바로가기 [Article Type] Article
Understanding the cross-resistance of oseltamivir to H1N1 and H5N1 influenza A neuraminidase mutations using multidimensional computational analysesArticle Published on 2015-07-312023-06-24 Journal: Drug design, development and therapy [Category] 신종인플루엔자, [키워드] binding free energy molecular dynamics Mutation neuraminidase resistance. [DOI] 10.2147/DDDT.S81934 PMC 바로가기
Human coronavirus OC43 3CL protease and the potential of ML188 as a broad-spectrum lead compound: Homology modelling and molecular dynamic studiesResearch Article Published on 2015-04-282022-10-28 Journal: BMC Structural Biology [Category] Coronavirus, [키워드] 3CL 3CL pro 3CLpro binding compounds coronavirus coronavirus determine experimental validation generate homology homology model homology modelling Human Human coronavirus human coronavirus OC43 inhibit inhibited inhibitor inhibitors inhibitory effect Ligand molecular molecular dynamics OC43 other coronaviruses predicted protease provide receptor respiratory Result SARS-CoV shown stability Support was used [DOI] 10.1186/s12900-015-0035-3 PMC 바로가기 [Article Type] Research Article
Combining Molecular Docking and Molecular Dynamics to Predict the Binding Modes of Flavonoid Derivatives with the Neuraminidase of the 2009 H1N1 Influenza A VirusArticle Published on 2012-04-102023-06-08 Journal: International Journal of Molecular Sciences [Category] 신종인플루엔자, [키워드] H1N1 molecular docking molecular dynamics neuraminidase [DOI] 10.3390/ijms13044496 PMC 바로가기 [Article Type] Article
Impact of calcium on N1 influenza neuraminidase dynamics and binding free energyResearch Article Published on 2010-08-152023-06-08 Journal: Proteins [Category] 신종인플루엔자, [키워드] Bennett Acceptance Ratio force field comparison metal binding molecular dynamics oseltamivir thermodynamic integration [DOI] 10.1002/prot.22761 PMC 바로가기 [Article Type] Research Article