Molecular Docking Identifies Novel Phytochemical Inhibitors Against SARS-COV-2 for Covid-19 Therapy

Abstract

SARS-CoV-2 the new strain of SARS corona virus is an RNA virus that inflicts acute respiratory distress syndrome due to infection of the alveolar epithelial cells, its primary target. No effective drug is currently available to treat this viral infection. Therefore, we focused on identifying inhibitors of the main viral protease domain (Mpro) which plays important role in the virus life cycle. Two tired computer-aided drug discovery approach were adopted for screening of novel inhibitors against Mpro, the target protein. First, based on their ADME/T properties, phytochemicals as well as synthetic drugs six compounds were selected from the available database. In second screening by molecular docking based on binding affinity and molecular interactions of these compounds with Mpro led to the identification of the best phytochemical and synthetic compound against Mpro. The result of docking complex showed that, interacting residues for myricetin are continuous while, in case of fosamprenavir, these are non-contiguous. Both molecules interact with the residues in the active site occupying the site for the catalytic activity indicate possible competitive inhibitors of the Mpro.