A Multistage In Silico Study of Natural Potential Inhibitors Targeting SARS-CoV-2 Main Protease.

ABSTRACT: Among a group of 310 natural antiviral natural metabolites, our team identified three compounds as the most potent natural inhibitors against the SARS-CoV-2 main protease (PDB ID: 5R84), M^pro. The identified compounds are sattazolin and caprolactin A and B. A validated multistage in silico study was conducted using several techniques. First, the molecular structures of the selected metabolites were compared with that of GWS, the co-crystallized ligand of M^pro, in a structural similarity study. The aim of this study was to determine the thirty most similar metabolites (10%) that may bind to the M^pro similar to GWS. Then, molecular docking against M^pro and pharmacophore studies led to the choice of five metabolites that exhibited good

SUBMITTER: Elkaeed EB 

PROVIDER: S-EPMC9369012 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature