Analysis of SARS-CoV-2 RNA-dependent RNA polymerase as a potential therapeutic drug target using a computational approachResearch Published on 2020-07-072022-10-30 Journal: Journal of Translational Medicine [Category] COVID-19, SARS, [키워드] active site active sites anti-polymerase drug Antiviral antiviral drug approach clinical trials Compound coronavirus Drug discovery Galidesivir Health homology modeling in vitro in vivo inhibit Keeping molecular docking outbreak pandemic Phylogenetic tree potential therapeutic target predicted raised RdRP regulate reported Result RNA-dependent RNA polymerase SARS viruses SARS-CoV-2 shown similarity targeting therapeutic drug therapeutic option urgency viral infection viral outbreak viral replication Virtual screening Whole-genome sequence Wuhan, China [DOI] 10.1186/s12967-020-02439-0 PMC 바로가기 [Article Type] Research
Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M pro )Article Published on 2020-06-292022-10-29 Journal: Microorganisms [Category] COVID-19, [키워드] acute respiratory syndrome anti-SARS-CoV-2 applied binding affinity binding free energy binding mode calculate complexes Compound compounds coronavirus COVID-19 disease docking drug candidates experiment filtered Final inhibitor Interaction M pro MPro MDs microbial microbial natural products molecular molecular dynamic simulation natural performed Potential product protease provide SARS-CoV-2 structural flexibility structure-based design table Virtual screening [DOI] 10.3390/microorganisms8070970 PMC 바로가기 [Article Type] Article
Bioactive Indolyl Diketopiperazines from the Marine Derived Endophytic Aspergillus versicolor DY180635Article Published on 2020-06-282022-10-30 Journal: Marine Drugs [Category] COVID-19, SARS, [키워드] Analysis Aspergillus Aspergillus versicolor Chiromantes haematocheir Compound Corona coronavirus coronavirus 2 COVID-19 Culture diketopiperazine diketopiperazines docking score ECD ECD calculation enantiomers endophyte fungus High-resolution MPro NMR nuclear protease respiratory SARS-CoV-2 screened selected Structure versicolor Virtual screening [DOI] 10.3390/md18070338 PMC 바로가기 [Article Type] Article
Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapyBioinformatics Published on 2020-06-262022-10-28 Journal: Bioscience Reports [Category] COVID-19, SARS, [키워드] approach checked clinical manifestations clinical trial Computational methods conserved coronavirus 2 Coronavirus disease 2019 COVID-19 disease drug drug candidate drug design Drug repurposing drug target Effectiveness enzyme Evidence existing pool experimental validation FDA approved Drugs FDA-approved drug glecaprevir inhibitors of SARS-CoV-2 inhibitory interactions lack limitations M pro management Maraviroc molecular docking performed protease provide residue respiratory SARS-CoV-2 target protein the SARS-CoV-2 therapeutic therapeutic option therapy Virtual screening [DOI] 10.1042/BSR20201256 PMC 바로가기 [Article Type] Bioinformatics
Preliminary Virtual Screening Studies to Identify GRP78 Inhibitors Which May Interfere with SARS-CoV-2 InfectionCommunication Published on 2020-06-252022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] addition Anti-SARS-CoV-2 Activity Antiviral antiviral activity approved drug binding domain Blood carried clinically Compound COVID-19 drug DrugBank Evidence expression Gene Expression GRP78 host cell surface identify indicated inhibit inhibitors molecular molecular docking molecular target mRNA level nucleotide binding domain patients performed Pneumonia predicted Protein Repurposed drugs Result retrieved SARS-CoV-2 Screening small molecule spike suggested targets treat Virtual screening was increased was performed [DOI] 10.3390/ph13060132 PMC 바로가기 [Article Type] Communication
From Wuhan to COVID-19 Pandemic: An Up-to-Date Review of Its Pathogenesis, Potential Therapeutics, and Recent AdvancesReview Published on 2020-06-042022-10-29 Journal: Microorganisms [Category] COVID-19, [키워드] advance antiparasitic drug antiviral agent Antiviral agents approach Asymptomatic individuals Blood Chloroquine clinical trial conducted contagious coronavirus COVID-19 develop disease effective Evolution FDA-approved drug genomic sequencing in silico inactivation indicated investigated life-threatening molecular docking Novel coronavirus pandemic pathogen Pathogenesis pathogenicity Potential prevention public health recent recent finding respiratory tract infection review SARS-CoV-2 Scientific community shown survival therapeutic therapeutic advances Therapeutics Transmission Transmission routes Virtual screening Wuhan [DOI] 10.3390/microorganisms8060850 PMC 바로가기 [Article Type] Review
Coronavirus disease 2019 drug discovery through molecular dockingResearch Article Published on 2020-06-032022-10-31 Journal: F1000Research [Category] COVID-19, MERS, SARS, [키워드] Acetate acute respiratory syndrome antimalarial antiparasitic drug antivirals atovaquone communicable coronavirus disease Coronavirus disease 2019 Coronavirus-2 COVID-19 death disease docking drug Drug discovery effective growth Infection inhibitory molecular docking pandemic reported SARS-CoV-2 Spread therapeutic agent Treatment Vaccine Virtual screening World Health Organization [DOI] 10.12688/f1000research.24218.1 PMC 바로가기 [Article Type] Research Article
Virtual screening and repurposing of FDA approved drugs against COVID-19 main proteaseResearch article Published on 2020-06-012022-10-05 Journal: Life sciences [Category] SARS, 신약개발, 치료제, [키워드] 2019 New Coronavirus 2019-nCoV2019 New Coronavirus 3-C-like protease 3CLpro3-C-like protease acting addition Antiviral approved Comparisons Coronavirus disease 2019 CoV COVID COVID-19 COVID-19coronavirus disease 2019 CoVs dataset docking drug drugs EEnvelope envelope Epidemics FDA approved drug investigated knowledge material membrane protein MERS MERS CoVMiddle East Respiratory Syndrome Coronavirus Middle East respiratory syndrome Coronavirus Mmembrane protein MPro nicotinamide NNucleocapsid nucleocapsid open reading frames ORFopen reading frames Phylogenetic phylogenetics protease provided Research resolved ribavirin Safe SARS CoV SARSSevere Acute Respiratory Syndrome CoV sequence Severe Acute Respiratory Syndrome CoV Significance Spike protein Sspike protein systemically Treatment Virtual screening virus Vitamin vitamin B12 Wuhan, China [DOI] 10.1016/j.lfs.2020.117627 [Article Type] Research article
Potential anti‐SARS‐CoV‐2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus proteaseResearch Article Published on 2020-05-292022-10-31 Journal: FEBS Open Bio [Category] COVID-19, MERS, SARS, [키워드] 2019 novel coronavirus acute respiratory syndrome approved binding affinity ChEMBL clinical development Compound compounds coronavirus coronavirus disease COVID‐19 COVID‐19 Cys145 database described docking drug drug candidate drug candidates drug library drug repositioning drugs effective homodimer inhibitors M pro MPro Novel coronavirus pathogen PDB performed Potential predict predicted protease SARS‐CoV‐2 SARS‐CoV‐2 screenings significantly suggested Treatment Virtual screening was performed [DOI] 10.1002/2211-5463.12875 PMC 바로가기 [Article Type] Research Article
Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug RepositionArticle Published on 2020-05-272022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, MERS, SARS, [키워드] 2019-nCoV 3CL-Pro Algorithm Alprazolam antiviral drug approved drug AutoDock binding mode Carprofen Celecoxib Chymotrypsin-like protease COVID COVID-19 COVID-19 pandemic docked docking drug effective generate Glide high affinity in vitro inhibit inhibitor M-pro novel outbreak perampanel predict predicted prediction protease protocol Replication reposition responsible Sarafloxacin SARS Coronavirus SARS-CoV-2 Scientific community selected Spread the disease Treatment trovafloxacin Virtual screening virus [DOI] 10.3390/ijms21113793 PMC 바로가기 [Article Type] Article