An in-silico evaluation of dietary components for structural inhibition of SARS-Cov-2 main protease

Abstract

The main protease (M^pro) of SARS-CoV-2 is responsible for the cleavage of viral replicase polyproteins 1a and 1ab into their mature form and is highly specific and exclusive in its activity. Many studies have targeted this enzyme by small molecule inhibitors to develop therapeutics against the highly infectious disease Covid-19. Our diet contains many natural antioxidants which along with providing support for proper growth and functioning of the body, pose additional health benefits. Present in-silico analysis depicted that natural antioxidants like sesamin, ellagic acid, capsaisin, and epicatechin along with galangin, exhibited significant binding at the catalytic site of the M^pro enzyme. They interacted with excellent efficiency with the chief active site residue Cys145 and thus seem to possess the remarkable potential to act as drug candidates for the treatment of Covid-19. Such dietary compounds can be easily administered orally with least toxicity related concern and thus yell for urgent exhaustive research to develop into efficient therapies.

Communicated by Ramaswamy H. Sarma

Keywords:

• Covid-19
• SARS-CoV-2 main protease
• natural antioxidants
• molecular docking
• pharmacophore modeling

Disclosure statement

No potential conflict of interest was reported by the authors.