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International Journal of Zoology and Applied Biosciences Research Article

Analysis of structure-based virtual screening and molecular docking for lung cancer therapeutics

Divya M, Lourdu Brissilla Mary Varghese, Kiran Kumar S, Sowmiya B and Sujitha K

Year : 2025 | Pages: 438-442

doi: https://doi.org/10.55126/ijzab.2025.v10.i06.SP087

Received on: 25/09/2025

Revised on: 20/10/2025

Accepted on: 22/11/2025

Published on: 01/12/2025

  • Divya M, Lourdu Brissilla Mary Varghese, Kiran Kumar S, Sowmiya B and Sujitha K ( 2025).

    Analysis of structure-based virtual screening and molecular docking for lung cancer therapeutics

    . International Journal of Zoology and Applied Biosciences, 10( 6), 438-442.

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Abstract

Lung cancer remains one of the leading causes of global cancer mortality, with limited therapeutic outcomes due to drug resistance, tumor heterogeneity, and late diagnosis. Structure-based drug discovery (SBDD) offers powerful computational tools for identifying novel inhibitors with improved specificity and pharmacokinetic properties. The present study aims to identify potential therapeutic candidates targeting key lung cancer-associated proteins through virtual screening and molecular docking. A library of 5,000 bioactive molecules from the ZINC and PubChem databases was screened against selected targets, including EGFR (PDB ID: 1M17), ALK (PDB ID: 4FNQ), KRAS G12C (PDB ID: 6OIM), and PD-L1 (PDB ID: 5J89). Protein structures were pre-processed, energy-minimized, and subjected to grid-based docking using AutoDock Vina. Drug-likeness, ADMET profiling, and toxicity filters were applied to refine the top hits. Several compounds demonstrated strong binding affinity, key hydrogen bonding, hydrophobic interactions, and stable conformation within active sites. Lead molecules showed favorable pharmacokinetic and low-toxicity profiles. The findings highlight the potential of computational approaches for identifying novel lung cancer therapeutics and support further in vitro and in vivo validation.

Keywords

Lung cancer, Virtual screening, Molecular docking, Drug discovery, KRAS.

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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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