Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and binding free energy calculation

The disease outbreak of Coronavirus disease-19 (COVID-19), caused by the novel SARS-CoV-2 virus, remains a public health concern. COVID-19 is spreading rapidly with a high mortality rate due to unavailability of effective treatment or vaccine for the disease. The high rate of mutation and recombinat...

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Veröffentlicht in:	Computers in biology and medicine 2021-08, Vol.135, p.104568-104568, Article 104568
Hauptverfasser:	Prajapati, Jignesh, Patel, Rohit, Goswami, Dweipayan, Saraf, Meenu, Rawal, Rakesh M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Amino acids Antagonists Binding energy Binding sites Biocompatibility Clinical trials Computational drug prediction Coronavirus 3C Proteases - antagonists & inhibitors Coronaviruses COVID-19 Crystal structure Cytochrome Enzymes Free energy Free energy calculation Gene expression Genomes Hydrogen Immune response Immune system Immunosuppressive agents In vivo methods and tests Indoles - pharmacology Inhibitors Ligands Main protease (Mpro) Mathematical analysis MeFSAT database Metabolism Metabolites Molecular docking Molecular Docking Simulation Molecular dynamics Molecular Dynamics Simulation Molecular structure Mutation NF-κB protein Permeability Protease Protease Inhibitors - pharmacology Proteinase Proteinase inhibitors Proteins Public health Recombination Respiratory diseases RNA polymerase RNA, Viral SARS-CoV-2 - drug effects SARS-CoV2 Secondary metabolites Severe acute respiratory syndrome Severe acute respiratory syndrome coronavirus 2 Simulation Structural proteins Toxicity Vaccines Viral diseases Viruses
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