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Apr 11, 2026
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Apr 23, 2026
Published
Apr 30, 2026
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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.

Keywords

Breast cancer BRCA1 Chemoprevention Soybean Molecular docking

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How to Cite
1.
Liviandari R, Estuningtyas A, Kusmardi, Erlina L. Exploring the Chemopreventive Potential of Soybean Phytochemicals Targeting BRCA1 Protein: A Molecular Docking Study. EKSAKTA [Internet]. 2026 Apr. 30 [cited 2026 May 3];27(02):191-206. Available from: https://eksakta.ppj.unp.ac.id/index.php/eksakta/article/view/671

References

  1. [1] Bray, F., Laversanne, M., Sung, H., Ferlay, J., Siegel, R. L., Soerjomataram, I., & Jemal, A. (2024). Global cancer statistics 2022: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries. CA: a cancer journal for clinicians, 74(3), 229-263.
  2. [2] Ferlay J, Ervik M, Lam F, Laversanne. (2025). Global Cancer Observatory: Cancer Today (Indonesia) [Internet]. Global Cancer Observatory: Cancer Today. Lyon, France: International Agency for Research on Cancer.;[cited 2025 Feb 14]. Available from: https://gco.iarc.who.int/today
  3. [3] Nindrea, R. D., Aryandono, T., & Lazuardi, L. (2017). Breast cancer risk from modifiable and non-modifiable risk factors among women in Southeast Asia: a meta-analysis. Asian Pacific journal of cancer prevention: APJCP, 18(12), 3201.
  4. [4] Koya AI, Ibrahim SA. Carcinogenesis. In: StatPearls [Internet]. Treasure Island (FL): StatPearls Publishing; 2025 [cited 2025 Sep 30]. Available from: http://www.ncbi.nlm.nih.gov/books/NBK604463/ PubMed PMID: 38917272.
  5. [5] Manna, E. D. F., Serrano, D., Aurilio, G., Bonanni, B., & Lazzeroni, M. (2023). Chemoprevention and lifestyle modifications for risk reduction in sporadic and hereditary breast cancer. In Healthcare (Vol. 11, No. 16, p. 2360). MDPI.
  6. [6] Arun, B., Couch, F. J., Abraham, J., Tung, N., & Fasching, P. A. (2024). BRCA-mutated breast cancer: the unmet need, challenges and therapeutic benefits of genetic testing. British journal of cancer, 131(9), 1400-1414.
  7. [7] Zattarin, E., Taglialatela, I., Lobefaro, R., Leporati, R., Fuca, G., Ligorio, F., ... & Vernieri, C. (2023). Breast cancers arising in subjects with germline BRCA1 or BRCA2 mutations: Different biological and clinical entities with potentially diverse therapeutic opportunities. Critical Reviews in Oncology/Hematology, 190, 104109.
  8. [8] Swetha, M., Keerthana, C. K., Rayginia, T. P., & Anto, R. J. (2022). Cancer chemoprevention: A strategic approach using phytochemicals. Frontiers in pharmacology, 12, 809308.
  9. [9] Ren, J., Yan, G., Yang, L., Kong, L., Guan, Y., Sun, H., ... & Wang, X. (2025). Cancer chemoprevention: signaling pathways and strategic approaches. Signal Transduction and Targeted Therapy, 10(1), 113.
  10. [10] Kusmardi, K., Wiyarta, E., Rusdi, N. K., Maulana, A. M., Estuningtyas, A., & Sunaryo, H. (2021). The potential of lunasin extract for the prevention of breast cancer progression by upregulating E-Cadherin and inhibiting ICAM-1. F1000Research, 10, 902.
  11. [11] Swallah, M. S., Yang, X., Li, J., Korese, J. K., Wang, S., Fan, H., ... & Huang, Q. (2023). The pros and cons of soybean bioactive compounds: An overview. Food Reviews International, 39(8), 5104-5131.
  12. [12] Kang, J. H., Dong, Z., & Shin, S. H. (2023). Benefits of soybean in the era of precision medicine: a review of clinical evidence. Journal of Microbiology and Biotechnology, 33(12), 1552.
  13. [13] Maulana, A. M., Kusmardi, K., Purwaningsih, E. H., Hestiantoro, A., & Mahmud, T. (2024). Inhibitory Mechanisms of Soybean Extract on the Development of Breast Cancer Through Modulation of Cellular Immune Response.
  14. [14] Evita, L., Kusmardi, K., & Rusdi, N. K. (2025). Soybean Extract Rich in Lunasin Enhances p21 Expression in DMBA-Induced Breast Cancer Rat: A Potential Adjuvant Therapy: unasin enhances p21 in breast cancer. Archives of Breast Cancer, 12(2), 203-210.
  15. [15] Kumar, V., & Chauhan, S. S. (2021). Daidzein induces intrinsic pathway of apoptosis along with ER α/β ratio alteration and ROS production. Asian Pacific journal of cancer prevention: APJCP, 22(2), 603.
  16. [16] Alshehri, M. M., Sharifi-Rad, J., Herrera-Bravo, J., Jara, E. L., Salazar, L. A., Kregiel, D., ... & Cho, W. C. (2021). Therapeutic potential of isoflavones with an emphasis on daidzein. Oxidative medicine and cellular longevity, 2021(1), 6331630.
  17. [17] Maulana AMuh. Ekstrak Kedelai Menghambat Patogenesis Kanker Payudara Tikus yang Diinduksi DMBA: Kajian Klinis, Respons Imun, Histopatologik, Ekspresi Protein Ki-67, dan VEGF [Dissertation]. [Jakarta]: Universitas Indonesia.
  18. [18] Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific reports, 7(1), 42717.
  19. [19] Pires, D. E., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. Journal of medicinal chemistry, 58(9), 4066-4072.
  20. [20] Banerjee, P., Kemmler, E., Dunkel, M., & Preissner, R. (2024). ProTox 3.0: a webserver for the prediction of toxicity of chemicals. Nucleic acids research, 52(W1), W513-W520.
  21. [21] Clapperton, J. A., Manke, I. A., Lowery, D. M., Ho, T., Haire, L. F., Yaffe, M. B., & Smerdon, S. J. (2004). Structure and mechanism of BRCA1 BRCT domain recognition of phosphorylated BACH1 with implications for cancer. Nature structural & molecular biology, 11(6), 512-518.
  22. [22] Arsianti, A., Akbar, M. K., & Erlina, L. (2025). Arctigenin and biochanin A impact on MDA-MB-231 breast cancer cells: In silico and in vitro analysis. Journal of Pharmacy & Pharmacognosy Research, 13(2), 606-620.
  23. [23] de Azevedo Jr, W. F. (Ed.). (2019). Docking screens for drug discovery. New York: Humana Press.
  24. [24] Puspita Sari M, Inggrarsih R, Hidayat R, Maritska Z, Triwani. (2024).Molecular Docking On Bioactive Compounds Of Genistein, Quercetin And Resveratrol To Brca1, Erα, And Egfr Receptors In Breast Cancer. Vol. 5.Sep;5(3):7695–703.
  25. [25] García-Ortegón, M., Simm, G. N., Tripp, A. J., Hernández-Lobato, J. M., Bender, A., & Bacallado, S. (2022). DOCKSTRING: easy molecular docking yields better benchmarks for ligand design. Journal of chemical information and modeling, 62(15), 3486-3502.
  26. [26] Rahma, R., & Estuningtyas, A. (2024). Molecular Docking of Active Compounds from The Ethanol Extract of Phaleria macrocarpa Fruit with Iron Transporters DMT1 and ZIP14. EKSAKTA: Berkala Ilmiah Bidang MIPA, 25(02), 231-246.
  27. [27] Jin, J., Chen, B., Zhan, X., Zhou, Z., Liu, H., & Dong, Y. (2021). Network pharmacology and molecular docking study on the mechanism of colorectal cancer treatment using Xiao-Chai-Hu-Tang. PLoS One, 16(6), e0252508.
  28. [28] Fariska, A. B., Erlina, L., Arsianti, A., & Tedjo, A. (2025). In silico evaluation of natural compounds as dual inhibitors of exotoxin A and LasB (elastase) virulence proteins in Pseudomonas aeruginosa. Eksakta: Berkala Ilmiah Bidang MIPA, 26(04), 480-499.
  29. [29] Millan-Casarrubias, E. J., García-Tejeda, Y. V., González-De la Rosa, C. H., Ruiz-Mazón, L., Hernández-Rodríguez, Y. M., & Cigarroa-Mayorga, O. E. (2025). Molecular Docking and pharmacological in silico evaluation of camptothecin and related ligands as promising HER2-targeted therapies for breast cancer. Current issues in molecular biology, 47(3), 193.
  30. [30] Putri, T. Z. A. D., Findrayani, R. P., Isrul, M., & Lolok, N. (2024). Studi Molecular Docking Senyawa Kimia dari Herba Putri Malu (Mimosa pudica) Terhadap Inhibisi Enzim A-Glukosidase Sebagai Antidiabetes Melitus. Jurnal Pharmacia Mandala Waluya, 3(4), 225-233.
  31. [31] Abdulkadir, W. S., Puana, F., Taupik, M., Tungadi, R., Hutuba, A. H., Djuwarno, E. N., ... & Hiola, F. (2024). In Silico Analysis of Isoflavone Compounds in Soybean (Glycine max L) as Anti-Breast Cancer Agents Targeting Estrogen Receptor Alpha. Tropical Journal of Phytochemistry and Pharmaceutical Sciences, 3(7), 375-379.
  32. [32] Jayaraman, S., Veeraraghavan, V., Sreekandan, R. N., Mohan, S. K., Suga, S. S. D., Kamaraj, D., ... & Koora, S. (2020). Molecular docking analysis of the BRCA1 protein with compounds from Justica adhatoda L. Bioinformation, 16(11), 888.
  33. [33] Nasim, N., Sandeep, I. S., & Mohanty, S. (2022). Plant-derived natural products for drug discovery: current approaches and prospects. The Nucleus, 65(3), 399-411.
  34. [34] Shakil, M. A. K., Khaliphaa, A. B. R., Rakhib, S. A., Ahmeda, S., Siddiquea, A. B., & Akter, T. (2023). In-silico drug design of some bioactive compounds against BRCA1 for treatment of cancer.
  35. [35] Uddin, M. N., Wang, J., Bhuiyan, M. H. R., Rashid, M. M., Al Mamun, M. Z. U., Syed, A., & Roney, M. (2025). Exploring the anti-cancer potential of daidzin in breast cancer: Integrated bioinformatics and computational insights on oncogene inhibition. Computational Biology and Chemistry, 119, 108590.

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