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Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2.

ABSTRACT: Recent pandemic situation of COVID-19 is caused due to SARS-CoV2 and almost all the countries of the world have 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 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: His⁴¹, Gly¹⁴³, Gln¹⁸⁹, Glu ¹⁶⁶, Cys ¹⁴⁵, Thr²⁵, Asn¹⁴², Met⁴⁹, Cys⁴⁴, Thr⁴⁵ and pro¹⁶⁸ 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 have the potential to be strong inhibitors for M^pro of SARS-CoV2 but glycyrrhizic acid has a high binding affinity and a good ADMET properties than the other two.

SUBMITTER: Srivastava V

PROVIDER: S-EPMC7556787 | biostudies-literature |

REPOSITORIES: biostudies-literature

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