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International Journal of Zoology and Applied Biosciences Research Article
Pharmacophore modeling and molecular docking for drug design
Singaraju Venkata Nagalakshmi, Aswini L, Swathi T, Madhumitha N and Linisha N M
Year : 2025 | Pages: 163-167
Received on: 16/09/2025
Revised on: 20/10/2025
Accepted on: 26/10/2025
Published on: 15/11/2025
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Singaraju Venkata Nagalakshmi, Aswini L, Swathi T, Madhumitha N and Linisha N M( 2025).
Pharmacophore modeling and molecular docking for drug design
. International Journal of Zoology and Applied Biosciences, 10( 6), 163-167.
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Abstract
Pharmacophore-based modeling and molecular docking are widely used computational approaches in modern drug design for identifying and optimizing bioactive molecules. In this study, a comprehensive pharmacophore model was constructed to elucidate the key structural and functional features required for ligand–target interactions. The generated model was validated through statistical evaluation and used to screen potential hits from chemical libraries. Shortlisted compounds were subjected to molecular docking studies to predict binding affinity, interaction profiles, and stability within the active site of the target protein. The combined approach allowed the identification of promising lead candidates with optimal pharmacophoric alignment and favorable docking scores. These findings demonstrate the efficiency of integrating pharmacophore modeling and docking analysis in early-stage drug discovery, providing a robust framework for guiding future synthesis and optimization.
Keywords
Pharmacophore modeling, Molecular docking, Computational drug design, Structure-based 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.
