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All Journal Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati
Dhania Novitasari
Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Padjadjaran University
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology

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Galangal Rhizomes Phytoconstituents as VEGFR2 Inhibitors in Breast Cancer: Computational studies Keisya Ghaliyah Purnomo; Gabriel Daendya Amalia Bintang Christy; Jahraema Deagustia Ningsih; Jihan Sadira Aurellia; Dhania Novitasari
Biota : Jurnal Ilmiah Ilmu-Ilmu Hayati Vol 11, No 3 (2026): October 2026
Publisher : Universitas Atma Jaya Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24002/biota.v11i3.12790

Abstract

Breast cancer is the most frequently diagnosed cancer and the leading cause of cancer death among women in Indonesia. Vascular endothelial growth factor receptor 2 (VEGFR-2), a key regulator of tumour angiogenesis, is an established therapeutic target, but existing inhibitors are costly and poorly tolerated. This study evaluated ten compounds reported from Kaempferia galanga rhizomes as potential VEGFR-2 inhibitors using in silico approaches, including Lipinski’s Rule of Five, ADMET prediction with PreADMET, pharmacophore screening with LigandScout, and molecular docking against VEGFR-2 (PDB ID: 3VO3). All ten compounds satisfied the Rule of Five. The selected pharmacophore model (Model 4, AUC = 0.78) retrieved eight of them as hits. Redocking of the native imidazo[1,2-b]pyridazine ligand gave an RMSD of 1.29 Å, a binding energy of -10.81 kcal/mol and a Ki of 11.93 nM, validating the protocol. Sandaracopimaradien-6β,9α-diol-1-one gave the lowest binding energy among the test compounds (-9.23 kcal/mol; Ki 172.53 nM) but formed no hydrogen bonds and failed the pharmacophore filter. Seven phenolic compounds reproduced the native ligand’s hydrogen bond to Glu885. Taking drug-likeness, predicted toxicity, pharmacophore fit and binding mode together, methyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate was the most promising VEGFR-2 inhibitor candidate, and confirmation by in vitro and in vivo testing is required.
Co-Authors Gabriel Daendya Amalia Bintang Christy Jahraema Deagustia Ningsih Jihan Sadira Aurellia Keisya Ghaliyah Purnomo