IDENTIFICATION OF NEW POTENTIAL SARS-COV-2 PROTEINS INHIBITORS THROUGH VIRTUAL SCREENING AND MOLECULAR DOCKING SIMULATIONS

Abstract

The pathogen Coronavirus is a member of the Orthocoronavirinae subfamily of the Coronaviridae family and the Nidovirales order. Four structural proteins, in addition to viral RNA and Nsp1-16, are employed to speed up virus replication within host cells. Antiviral drugs that target the S protein have recently been discovered, although the technique of targeting the S protein has some limitations. The objective of the study was to test the potential inhibitors for the use of novel agents against CoV-2 infection. In this, we conducted the virtual screening of various lead compounds from three different databases i.e. SWEETLEAD, ZINC, and Selleckchem Antiviral compound library against COVID-19 proteins Nsp 15 and Nsp 7 and 8 complex which act as receptors using two software like Molegro Virtual Docker and PyRx. For this, a phytochemical library was constructed followed by ligand and target preparation. The molecular docking and Virtual screening as well as ADMET characteristics were also analyzed. Our results revealed twenty high-affinity lead compounds from 4,200 molecules out of which Danoprevir, Lanatoside C, and Digoxin/ZINC242548690 can act as powerful inhibitors of Nsp 15 and Lanatoside C, Ledipasvir, and BMS-790052 for Nsp 7 and 8 complex targets respectively.