Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CL^Pro and PL^Pro) by Molecular Docking and Dynamic Simulation Studies.

ABSTRACT: We provide promising computational (in silico) data on phytochemicals (compounds 1-10) from Arabian Peninsula medicinal plants as strong binders, targeting 3-chymotrypsin-like protease (3CL^Pro) and papain-like proteases (PL^Pro) of SARS-CoV-2. Compounds 1-10 followed the Lipinski rules of five (RO5) and ADMET analysis, exhibiting drug-like characters. Non-covalent (reversible) docking of compounds 1-10 demonstrated their binding with the catalytic dyad (CYS145 and HIS41) of 3CL^Pro and catalytic triad (CYS111, HIS272, and ASP286) of PL^Pro. Moreover, the implementation of the covalent (irreversible) docking protocol revealed that only compounds 7, 8, and 9 possess covalent warheads, whic

SUBMITTER: Saquib Q 

PROVIDER: S-EPMC10934083 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature