Molecular Docking and ADMET Study of Bioactive Compounds ofAgainst Main Protease of SARS-CoV2.
Mater Today Proc. 2020 Oct 14. Epub 2020 Oct 14. PMID: 33078096
Recent pandemic situation of COVID-19 is caused due to SARS-CoV2 and almost all the countries of the world has been affected by this highly contagious virus. Main protease (M) of this virus is a highly attractive drug target among various other enzymes due to its ability to process poly-protein that is the translated product of the SARS-CoV2 RNA. The aim of the present study demonstrates molecular docking study ofactive compounds such as Glycyrrhizic acid (GA), Liquiritigenin (L) and Glabridin (G) against the M. Docking studies shows that these active compounds bind strongly with some of the amino acid residues in the active site of Mand inhibits the enzyme strongly. GA, L, and G are proposed to be strong inhibitors of the enzyme and the amino acids: His, Gly, Gln, Glu, Cys, Thr, Asn, Met, Cys, Thrand propresent in the active site of Mwere shown to make non-covalent interaction with these compounds.ADMET properties prediction also shows thatactive compounds had good solubility, absorption, permeation, non-toxic, and non- carcinogenic characteristics. Our finding concludes that all of the three active compounds ofcould have the potential to be strong inhibitors for Mof SARS-CoV2 but glycyrrhizic acid have a high binding affinity of -8.0 Kcal/mol and glycyrrhizic acid have good ADMET properties than the other two.