NATURE-THE NURTURER-AS A SOURCE OF POTENTIAL INHIBITORS OF SARS-COV2

Abstract

A constant rise in COVID-19 cases, calls for an urgent need for therapeutic approaches, in addition to vaccinations, to protect ourselves from the deadly disease. Nature - a powerful repository of phytochemicals acting as inhibitors of many pathogenic organisms can be experimentally screened for a few small molecules, which can act as inhibitors of the SARSCoV2. To simplify such a herculean task, a bioinformatics approach was used to study a few phytochemicals and their inhibitory efficacies against four SARS-CoV2 proteins, viz., the RNA dependent RNA polymerase (RdRp), the spike protein, the 3C-like protease (3CLpro), and the nucleocapsid protein. These phytochemicals can be further evaluated as lead compounds to develop antiviral drugs. The study examined the affinity towards, and the binding interaction of, the phytochemicals with the SARS-CoV2 proteins, through Molecular Docking studies. Among a set of potential lead phytochemicals, curcumin binds with the RdRp, naringenin with the spike protein, luteolin binds with the 3CLpro, and pinocembrin with the nucleocapsid protein, all showing strong H-bonding interactions. Few interactions were further confirmed by Molecular Dynamics Simulation studies. Furthermore, we chose the RdRp and the nucleocapsid protein to study the phylogenetic relationship between SARS-CoV2 and other RNA viruses. Additional confirmatory studies are underway.