Binding Interaction Analysis of Phytoconstituents of Commiphora mukul with 3CLPro and PlPro Enzymes of SARS-CoV-2 Virus

Abstract

The SARS-CoV-2 belongs to a family of coronaviruses, responsible for the COVID-19 pandemic. The Chymotrypsin-like protease (3CLpro) and Papain-like protease (PLPro), two important enzymes of the SARS-CoV-2, play a key role in translating the viral RNA genome into functional proteins. This study aimed to evaluate and analyze the binding interactions of phytochemicals of oleoresin of Commiphora mukul plant with 3CLPro and PLPro enzymes of SARS-CoV-2 virus. Docking studies were performed on 3CLPro and PLPro with 30 phytoconstituents using AutoDock Vina. A total of 12 compounds were shortlisted based on their minimum binding energies. Their minimum binding energy ranged from -9.2 to -7.1 kcal and the analysis and interpretations are tabulated. Further, the ADME, drug-likeness, and bioactivity scores were documented. The current study enlightened the binding abilities, and the interactions of constituents present in the oleoresin of Commiphora mukul plant with the active sites of 3CLPro and PLPro enzymes.