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International Journal of Zoology and Applied Biosciences Research Article
Advanced computational modeling techniques for exploring ligand- inhibitor interactions
Chithra D, Lourdu Brissilla Mary Varghese, Kiran Kumar S, Kaaviya A A and Sujitha K
Year : 2025 | Pages: 499-504
Received on: 27/09/2025
Revised on: 22/10/2025
Accepted on: 25/11/2025
Published on: 01/12/2025
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Chithra D, Lourdu Brissilla Mary Varghese, Kiran Kumar S, Kaaviya A A and Sujitha K( 2025).
Advanced computational modeling techniques for exploring ligand- inhibitor interactions
. International Journal of Zoology and Applied Biosciences, 10( 6), 499-504.
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Abstract
Understanding ligand inhibitor interactions is critical for accelerating rational drug discovery and improving therapeutic precision. Recent advancements in computational modeling provide powerful tools to predict, visualize, and quantify these molecular interactions with high accuracy and reduced experimental cost. This study explores state-of-the-art computational approaches including molecular docking, molecular dynamics (MD) simulations, quantitative structure activity relationship (QSAR) modeling, pharmacophore modeling, and free-energy calculations to evaluate binding mechanisms and inhibitory potential of selected ligand candidates. The integration of these methodologies enables a deeper understanding of structural compatibility, stability of protein–ligand complexes, and key physicochemical determinants influencing inhibitory efficiency. The outcomes of this work highlight the effectiveness of advanced in-silico techniques in screening optimized inhibitors, providing essential insights for guiding future experimental validation and drug development pipelines.
Keywords
Molecular modeling, Ligand– inhibitor interactions, Molecular docking, Molecular dynamics simulation.
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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.
