Are vanadium complexes druggable against the main protease M^pro of SARS-CoV-2? - A computational approach.

ABSTRACT: In silico techniques helped explore the binding capacities of the SARS-CoV-2 main protease (M^pro) for a series of metalloorganic compounds. Along with small size vanadium complexes a vanadium-containing derivative of the peptide-like inhibitor N3 (N-[(5-methylisoxazol-3-yl)carbonyl]alanyl-l-valyl-N1-((1R,2Z)-4-(benzyloxy)-4-oxo-1-{[(3R)-2-oxopyrrolidin-3-yl] methyl }but-2-enyl)-l-leucinamide) was designed from the crystal structure with PDB entry code 6LU7. On theoretical grounds our consensus docking studies evaluated the binding affinities at the hitherto known binding site of Chymotrypsin-like protease (3CLpro) of SARS-CoV-2 for existing and designed vanadium complexes. This main virus protease (M^pro) has a Cys-His dyad at the catalytic site that is c

SUBMITTER: Scior T 

PROVIDER: S-EPMC7875704 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature