Exploring the Chemopreventive Potential of Soybean Phytochemicals Targeting BRCA1 Protein: A Molecular Docking Study

Regina Liviandari; Ari Estuningtyas; Kusmardi; Linda Erlina

doi:10.24036/eksakta/vol27-iss02/671

EKSAKTA: Berkala Ilmiah Bidang MIPA

Open Access

Exploring the Chemopreventive Potential of Soybean Phytochemicals Targeting BRCA1 Protein: A Molecular Docking Study

Regina Liviandari ¹

, Ari Estuningtyas ²

, Kusmardi ³

, Linda Erlina ⁴

¹ Master’s Program in Biomedical Sciences, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia

² Department of Pharmacology and Therapeutics, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia

³ Department of Anatomic Pathology, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia

⁴ Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia

Published 2026-04-30

Vol. 27 No. 02 (2026) PAGES 191-206

DOI 10.24036/eksakta/vol27-iss02/671

Views / Downloads 23 44

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Abstract

Breast cancer remains a significant cause of cancer-related mortality among women globally, highlighting the importance for preventive strategies targeting early molecular events. BRCA1 plays a critical role in maintaining genomic stability through DNA repair mechanisms. However, the potential of soybean phytochemicals to modulate BRCA1 activity at the molecular level, particularly through computational approaches, has not been extensively explored. This study aimed to evaluate the chemopreventive potential of soybean phytochemicals targeting the BRCA1 protein using an in silico approach. A total of 32 compounds were prepared and docked into the BRCA1 binding site using Autodock Tools 1.5.7, followed by interaction analysis and visualization, prediction of pharmacokinetic and toxicity profiles using SwissADME, pkCSM, and ProTox. The results showed that the top compounds exhibited binding energy ranging from -6.04 to -8.07 kcal/mol, which were lower than the reference compound. Interaction analysis revealed stable binding with key amino acid residues, including Met1775, Leu1839, and Lys1702 through hydrogen and hydrophobic interactions. Among the evaluated compounds, daidzin showed the most balanced profile in terms of binding affinity, interaction relevance, and favorable ADMET properties. This study provides a systematic in silico evaluation of soybean phytochemicals targeting BRCA1 and highlights their potential as candidates for breast cancer chemoprevention.

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