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International Journal of Zoology and Applied Biosciences Research Article
Structural prediction and molecular docking workflow for t-cell receptors
Aiswarya R, Aswini L, Lavanya R, Senthilkumar G P and Nazreen B
Year : 2025 | Pages: 159-162
Received on: 16/09/2025
Revised on: 20/10/2025
Accepted on: 26/10/2025
Published on: 15/11/2025
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Aiswarya R, Aswini L, Lavanya R, Senthilkumar G P and Nazreen B( 2025).
Structural prediction and molecular docking workflow for t-cell receptors
. International Journal of Zoology and Applied Biosciences, 10( 6), 159-162.
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Abstract
T-cell receptors (TCRs) play a central role in adaptive immunity by recognizing antigenic peptides presented by major histocompatibility complex (MHC) molecules. Accurate prediction of TCR three-dimensional structures and the assessment of their binding interactions with target antigens are essential for rational immunotherapy design, vaccine development, and TCR-based diagnostics. In this study, a comprehensive computational workflow integrating structural prediction and molecular docking was employed to model TCR architecture and evaluate its binding affinity toward antigen–MHC complexes. State-of-the-art structure prediction tools were utilized to generate high-confidence TCR models, followed by refinement and validation through stereochemical assessments. Molecular docking simulations were conducted to analyze interaction profiles, hotspot residues, and binding energies. The results revealed stable TCR–peptide–MHC interfaces characterized by significant hydrogen bonding networks and complementary surface interactions, thereby highlighting the predictive power of in-silico modeling for understanding TCR recognition patterns. This integrated workflow provides a robust platform for guiding experimental immunology studies and accelerating the development of targeted immune therapies.
Keywords
T-cell receptor (TCR), Structure prediction, Molecular docking, Antigen, MHC complex.
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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.
