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Mutant-Selective Binding of Phyllanthus niruri Phytochemicals to EGFR T790M: A Quantum-Classical Mechanistic Study.

International journal of molecular sciences - 23 Jul 2026

Lituma-González William D, Dinesh Kumar Diksha, Arunprasad Amogh V, Verma Tanishque, Pillai Shrutika, Jimenez Fabian R, Mahalingam Sasikumar J, Lakshmanan Shanmugamurthy

Abstract excerpt

Epidermal growth factor receptor (EGFR) mutations drive hepatocellular carcinoma (HCC) progression, and the T790M gatekeeper substitution is the predominant mechanism of acquired resistance to EGFR-targeted therapies. Herein, we present multiscale quantum-classical in silico predictions of Phyllanthus niruri phytochemicals as non-covalent EGFR T790M binders, employing molecular docking, 100 ns molecular dynamics,...

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PMID: 42589225
DOI: 10.3390/ijms27156568
PMCID: PMC13465364

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EGFR

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