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International Journal of Zoology and Applied Biosciences Research Article
Molecular docking analysis of taurine elucidates molecular signaling mechanisms underlying its cardioprotective action
Aravindhan Tamililakkiya and Dhanalakshmi T
Year : 2026 | Volume: 11 | Issue: 4 | Pages: 24-32
Received on: 27/04/2026
Revised on: 12/05/2026
Accepted on: 20/06/2026
Published on: 01/07/2026
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Aravindhan Tamililakkiya and Dhanalakshmi T ( 2026).
Molecular docking analysis of taurine elucidates molecular signaling mechanisms underlying its cardioprotective action
. International Journal of Zoology and Applied Biosciences, 11( 4), 24-32.
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Abstract
Heart failure remains a major global health burden despite current pharmacological interventions, necessitating exploration of multi-target cardioprotective agents. Taurine, a sulfur-containing amino acid abundantly present in cardiac tissue, exhibits pleiotropic effects including antioxidant, membrane-stabilizing, lipid-regulatory, and anti-fibrotic actions. However, its residue-level interaction with key molecular targets involved in isoproterenol (ISO)-induced myocardial injury remains insufficiently characterized. In this study, molecular docking was performed to investigate the binding interactions of taurine with seven key proteins implicated in cardiac dysfunction: matrix metalloproteinases MMP-2 (8H78) and MMP-9 (1GKC), antioxidant pathway regulators Nrf2 (8HZ8) and HO-1 (1N45), and lipid metabolism regulators LDLR (3M0C), SREBP-2 (1UKL), and PPAR-? (3VI8) using AutoDock Vina. Protein and ligand structures were prepared using AutoDock Tools and UCSF Chimera, and docking was conducted with optimized grid parameters and exhaustiveness settings. Taurine exhibited moderate binding affinities across all targets, with the strongest interaction observed for SREBP-2 (?4.53 kcal/mol), followed by LDLR (?4.32 kcal/mol), MMP-2 (?4.23 kcal/mol), MMP-9 (?3.91 kcal/mol), HO-1 (?3.83 kcal/mol), Nrf2 (?3.31 kcal/mol), and PPAR-? (?4.01 kcal/mol). Interaction profiling revealed stable hydrogen bonding, salt bridges, and hydrophobic contacts at catalytic and regulatory residues, particularly within MMP-2, HO-1, and LDLR binding pockets. These findings suggest that taurine may exert cardioprotective effects through simultaneous modulation of extracellular matrix remodeling, oxidative stress response, and lipid homeostasis pathways. The study provides structural evidence supporting taurine’s multi-target pharmacological action and offers mechanistic insights into its protective role against ISO-induced cardiac injury.
Keywords
Taurine, Molecular docking, Isoproterenol-induced cardiomyopathy, MMP-2, MMP-9.
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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.
