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All Journal AL-ULUM: JURNAL SAINS DAN TEKNOLOGI
Laela Hayu Nurani
Faculty of Pharmacy, Universitas Ahmad Dahlan, Jl. Prof Soepomo, Janturan, Yogyakarta 55164, Indonesia
Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Computer Science & IT Decision Sciences, Operations Research & Management Energy

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MOLECULAR DOCKING STUDY OF BENZOYLATED QUERCETIN DERIVATIVES AS POTENTIAL HER2 INHIBITORS FOR BREAST CANCER THERAPY Muhammad Rafii; Dwi Utami; Laela Hayu Nurani; Nurkhasanah Nurkhasanah
AL-ULUM: JURNAL SAINS DAN TEKNOLOGI Vol 12 No 2 (2026)
Publisher : UPT Publication and Journal Management, Islamic University of Kalimantan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31602/jst.v12i2.24284

Abstract

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. 
Co-Authors Dwi Utami Muhammad Rafii Nurkhasanah Nurkhasanah