Activity of phytochemical constituents of black pepper, ginger, and garlic against coronavirus (COVID-19): An in silico approach

ABSTRACT

BACKGROUND: In early 2020, many scientists are rushing to discover novel drugs and vaccines against the coronavirus, and treatments for coronavirus disease 2019 (COVID-19), because, the disease which was named as COVID-19, a life-threatening viral disease affected first in china and quickly spread throughout the world. OBJECTIVE: In the present article, in silico studies have been performed to explore the binding modes of chemical constituents for natural remedies such as pepper, ginger, and garlic against COVID-19 (PDB id-5R82) targeting coronavirus using Schrodinger suit 2019-4. METHODS: The docking studies are performed by Glide module, in silico ADMET screening was performed by qik prop module and binding energy of ligands was calculated using Prime Molecular Mechanics-Generalized Born Surface Area module. RESULTS: From the results, the chemical constituents from pepper like Piperdardiine, Piperanine and from ginger like 8-Gingerol, 10-Gingerol, significantly active against COVID-19 with significant Glide score when compared to currently used drug Hydroxychloroquine (-5.47). The docking results of the compounds exhibited similar mode of interactions with COVID-19, and the residues SER46, MET49, HIE41, GLN189, ARG189, ASP187, MET165, HIE164, THR24, THR25, LEU27, ASN142, and GLY143 play a crucial role in binding with ligands. CONCLUSION: The chemical constituents from pepper such as Piperdardiine, Piperanine, and from ginger like 8-Gingerol, 10-Gingerol are significantly active against COVID-19 which are useful for further development.