Molecular Docking and ADMET Study of Bioactive Compounds of Glycyrrhiza glabra Against Main Protease of SARS-CoV2

Srivastava, Vivek; Yadav, Ankush; Sarkar, Paratpar

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(pro)) 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 of Glycyrrhiza glabra (Gg) active compounds such as Glycyrrhizic acid (GA), Liquiritigenin (L) and Glabridin (G) against the M(pro). Docking studies shows that these active compounds bind strongly with some of the amino acid residues in the active site of M(pro) and inhibits the enzyme strongly. GA, L, and G are proposed to be strong inhibitors of the enzyme and the amino acids: His(41), Gly(143), Gln(189), Glu (166), Cys (145), Thr(25), Asn(142), Met(49), Cys(44), Thr(45) and pro(168) present in the active site of M(pro) were shown to make non-covalent interaction with these compounds. In silico ADMET properties prediction also shows that Gg active compounds had good solubility, absorption, permeation, non-toxic, and non- carcinogenic characteristics. Our finding concludes that all of the three active compounds of Gg could have the potential to be strong inhibitors for M(pro) of 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.