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@article{185482,
        author = {Vaishnavi S Chainpuria and Snehal R Kamble and Kalpana Dabhade},
        title = {Homology Modelling and Structural Insights into PTEN Interaction with Plant - Bioactives},
        journal = {International Journal of Innovative Research in Technology},
        year = {2025},
        volume = {12},
        number = {5},
        pages = {1452-1468},
        issn = {2349-6002},
        url = {https://ijirt.org/article?manuscript=185482},
        abstract = {Phosphatase and Tensin Homolog (PTEN) is a critical tumour suppressor protein frequently inactivated in human cancers. The absence of a complete experimental structure for full-length PTEN limits drug discovery efforts. This study employed homology modelling to construct a reliable three-dimensional (3D) model of PTEN using SWISS-MODEL. The model was validated through Ramachandran plot analysis (97.4% residues in favoured/allowed regions), ERRAT (overall quality factor 92.9%), and Verify3D, confirming high stereochemical quality. Molecular docking studies using Auto Dock Vina were performed to evaluate the binding potential of four plant-derived bioactive compounds—Curcumin, Resveratrol, Berberine, and Quercetin—with the PTEN model. All compounds exhibited favourable binding affinities. Berberine and Quercetin showed the strongest interactions, with binding energies of -7.6 kcal/mol, indicating stable complex formation. The results suggest these natural compounds, particularly Berberine and Quercetin, could act as potential modulators of PTEN activity, offering a computational foundation for developing plant-based therapeutics against PTEN-deficient cancers.},
        keywords = {Cancer therapeutics, homology modelling, molecular docking, PTEN, phytochemicals.},
        month = {October},
        }