MOLECULAR DOCKING STUDY OF BENZOYLATED QUERCETIN DERIVATIVES AS POTENTIAL HER2 INHIBITORS FOR BREAST CANCER THERAPY

Vollständiger Abstract

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Human Epidermal Growth Factor Receptor 2 (HER2) overexpression contributes to breast cancer progression, while the effectiveness of lapatinib is often limited by drug resistance. This study evaluated the inhibitory potential of benzoylated quercetin derivatives against HER2 (PDB ID: 3PP0) using molecular docking. Docking validation yielded an RMSD of 0.902 Å, confirming the reliability of the protocol. Drug-likeness and pharmacokinetic properties were assessed using Lipinski’s Rule of Five and pkCSM-based ADMET prediction. Among the tested compounds, BCL23, BCL4, and BCL12 exhibited stronger binding affinities than lapatinib. They interacted with key HER2 active-site residues, including LEU726, VAL734, LEU785, THR798, CYS805, MET801, and LEU852. BCL23 satisfied all Lipinski criteria and showed favorable ADMET characteristics. These findings indicate that benzoylated quercetin derivatives, particularly BCL23, are promising HER2 inhibitors and potential candidates for breast cancer therapy.