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

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Navjot K Virk
Monika .

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.

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How to Cite
Virk, N., & ., M. (2022). IDENTIFICATION OF NEW POTENTIAL SARS-COV-2 PROTEINS INHIBITORS THROUGH VIRTUAL SCREENING AND MOLECULAR DOCKING SIMULATIONS. Journal of Advanced Scientific Research, 13(03), 44-48. https://doi.org/10.55218/JASR.202213308
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Research Article