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International Journal of Zoology and Applied Biosciences Research Article

Integrated virtual screening and molecular docking analysis of SARS-Cov-2 main protease (MPRO)

Vijai Krishna V, Kaaviya A A, Sounthararasu V, Florence A and Chandra Lekha S B

Year : 2025 | Pages: 206-210

doi: https://doi.org/10.55126/ijzab.2025.v10.i06.SP046

Received on: 11/09/2025

Revised on: 20/10/2025

Accepted on: 25/10/2025

Published on: 20/11/2025

  • Vijai Krishna V, Kaaviya A A, Sounthararasu V, Florence A and Chandra Lekha S B ( 2025).

    Integrated virtual screening and molecular docking analysis of SARS-Cov-2 main protease (MPRO)

    . International Journal of Zoology and Applied Biosciences, 10( 6), 206-210.

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Abstract

The SARS-CoV-2 Main Protease (Mpro) plays a central role in viral replication and transcription by cleaving the large viral polyproteins (pp1a/pp1ab) into functional non-structural proteins necessary for the viral life cycle. This proteolytic processing is indispensable for viral maturation, making Mpro one of the most attractive and highly validated antiviral drug targets. In the present study, an integrated computational workflow combining virtual screening, molecular docking, and ADMET evaluation was employed to identify potential small-molecule inhibitors of Mpro. An initial library of 10,000 structurally diverse compounds was pre-filtered using Lipinski’s rule of five, Veber criteria, and drug-likeness properties to ensure suitable pharmacokinetic behavior. The filtered compounds were subjected to high-precision docking simulations using AutoDock Vina, enabling prediction of binding modes and quantification of binding affinities against the Mpro active site.

Keywords

SARS-CoV-2, Mpro, Virtual screening, Molecular docking, Antiviral agents, In silico drug discovery.

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    © The Author(s) 2025. This article is published by International Journal of Zoology and Applied Biosciences under the terms of the Creative Commons Attribution 4.0 International License (creativecommons.org), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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