Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M^pro).

ABSTRACT: The main protease (M^pro) of the newly emerged severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was subjected to hyphenated pharmacophoric-based and structural-based virtual screenings using a library of microbial natural products (>24,000 compounds). Subsequent filtering of the resulted hits according to the Lipinski's rules was applied to select only the drug-like molecules. Top-scoring hits were further filtered out depending on their ability to show constant good binding affinities towards the molecular dynamic simulation (MDS)-derived enzyme's conformers. Final MDS experiments were performed on the ligand-protein complexes (compounds 1-12, Table S1) to verify their binding modes and calculate their binding free energy. Consequently, a final s

SUBMITTER: Sayed AM 

PROVIDER: S-EPMC7409236 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature