Kelor (Moringa oleifera) Bioactive Compounds as Potential Anti-Breast Cancer Agents: In Silico Studies
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Submitted
24 June 2024
Published
30 November 2025
Keywords:
-
Breast Anticancer, Computational Studies, Moringa Leaves, Estrogen
Abstract
Breast cancer is the most common type of cancer in women. Kelor (Moringa oleifera) leaves are a plant with medicinal properties for treatment. This study aimed to determine the activity and identify the metabolite compounds of M. oleifera leaves that are more effective and stable at the estrogen receptor (ER), potentially serving as an anticancer agent for breast cancer. The methods employed are computational studies, including molecular docking, PKCSM tests, and molecular dynamics simulations. The results of a computational molecular docking study of 23 M. oleifera leaf compounds identified the three best compounds from the docking results of the best ER genistein compounds on the 1QKM receptor, as well as genistein and luteolin compounds on the 1X7J receptor, all with low free energy values. From the pkCSM test of 23 compounds, three compounds were selected that showed good absorbance and distribution, and the toxicity prediction indicated that one compound did not exhibit hepatotoxicity. Molecular dynamics results for the Luteolin 1X7J compound, simulated for 100 ns, showed lower and more stable RMSD and RMSF values compared to those of compounds on the ER.
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28. Sharma V, Paliwal R, Janmeda P, Sharma S. Chemopreventive efficacy of Moringa oleifera pods against 7, 12-dimethylbenz[a]anthracene induced hepatic carcinogenesis in mice. Asian Pac J Cancer Prev. 2012;13(6):2563-9. DOI: 10.7314/apjcp.2012.13.6.2563; PMID: 22938421
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2. Zhang YN, Xia KR, Li CY, Wei BL, Zhang B. Review of Breast Cancer Pathologigcal Image Processing. Biomed Res Int. 2021;2021:1994764. DOI: 10.1155/2021/1994764; PMCID: PMC8478535; PMID: 34595234
3. Sultan R, Ahmed A, Wei L, Saeed H, Islam M, Ishaq M. The anticancer potential of chemical constituents of Moringa oleifera targeting CDK-2 inhibition in estrogen receptor positive breast cancer using in-silico and in vitro approaches. BMC Complement Med Ther. 2023;23(1):396. DOI: 10.1186/s12906-023-04198-z; PMCID: PMC10625284; PMID: 37925393
4. Wang J, Wu SG. Breast Cancer: An Overview of Current Therapeutic Strategies, Challenge, and Perspectives. Breast Cancer. 2023;15:721-30. DOI: 10.2147/bctt.s432526; PMCID: PMC10596062; PMID: 37881514
5. Habara M, Shimada M. Estrogen receptor α revised: Expression, structure, function, and stability. Bioessays. 2022;44(12):e2200148. DOI: 10.1002/bies.202200148; PMID: 36192154
6. Liu Y, Ma H, Yao J. ERα, A Key Target for Cancer Therapy: A Review. Onco Targets Ther. 2020;13:2183-91. DOI: 10.2147/ott.s236532; PMCID: PMC7073439; PMID: 32210584
7. Atanasov AG, Zotchev SB, Dirsch VM, International Natural Product Sciences Taskforce, Supuran CT. Natural products in drug discovery: advances and opportunities. Nat Rev Drug Discov. 2021;20(3):200-16. DOI: 10.1038/s41573-020-00114-z; PMCID: PMC7841765; PMID: 33510482
8. Kumar S, Murti Y, Arora S, Akram W, Bhardwaj H, Gupta K, et al. Exploring the therapeutic potential of Moringa oleifera Lam. in Traditional Chinese Medicine: A comprehensive review. Pharmacol Res Mod Chin Med. 2024;12:100473. DOI: 10.1016/j.prmcm.2024.100473
9. Amin MF, Ariwibowo T, Putri SA, Kurnia D. Moringa oleifera: A Review of the Pharmacology, Chemical Constituents, and Application for Dental Health. Pharmaceuticals. 2024;17(1):142. DOI: 10.3390/ph17010142; PMCID: PMC10819732; PMID: 38276015
10. Pareek A, Pant M, Gupta MM, Kashania P, Ratan Y, Jain V, et al. Moringa oleifera: An Updated Comprehensive Review of Its Pharmacological Activities, Ethnomedicinal, Phytopharmaceutical Formulation, Clinical, Phytochemical, and Toxicological Aspects. Int J Mol Sci. 2023;24(3):2098. DOI: 10.3390/ijms24032098; PMCID; PMC9916933; PMID: 36768420
11. Soto JA, Gómez AC, Vásquez M, Barreto AN, Molina KS, Zuniga-Gonzalez CA. Biological properties of Moringa oleifera: A systematic review of the last decade. F1000Res. 2025;13:1390. DOI: 10.12688/f1000research.157194.2; PMCID; PMC11782934; PMID: 39895949
12. Tahiroğlu V, Gören K, Bağlan M. In Silico drug evaluation by molecular docking, ADME studies and DFT calculations of 2-(6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl)-N, N-dipropylacetamide. BMC Pharmacol Toxicol. 2025;26(1):116. DOI: 10.1186/s40360-025-00958-4; PMCID: PMC12135494; PMID: 40468388
13. Masarkar N, Ray SK, Saleem Z, Mukherjee S. Potential anti-cancer activity of Moringa oleifera derived bio-active compounds targeting hypoxia-inducible factor-1 alpha in breast cancer. J Complement Integr Med. 2023;21(3):282–94. DOI: 10.1515/jcim-2023-0182; PMID: 37712721
14. Ruswanto R, Nofianti T, Mardianingrum R, Lestari T. Desain dan Studi In Silico Senyawa Turunan Kuwanon-H sebagai Kandidat Obat Anti-HIV. J Kimia Valensi. 2018;4(1):57–66. DOI: 10.15408/jkv.v4i1.6867
15. Pratama MRF, Poerwono H, Siswodihardjo S. Introducing a two‐dimensional graph of docking score difference vs. similarity of ligand‐receptor interactions. Indones J Biotechnol. 2021;26(1):54-60. DOI: 10.22146/ijbiotech.62194
16. Yang C, Chen EA, Zhang Y. Protein-Ligand Docking in the Machine-Learning Era. Moleules. 2022;27(14):4568. DOI: 10.3390/molecules27144568; PMCID: PMC9323102; PMID: 35889440
17. Pires DEV, Blundell TL, Ascher DB. pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. J Med Chem. 2015;58(9):4066-72. DOI: 10.1021/acs.jmedchem.5b00104; PMCID: PMC4434528; PMID: 25860834
18. Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 2010;31(2):455–61. DOI: 10.1002/jcc.21334; PMCID: PMC3041641; PMID: 19499576
19. Lee S, Kim S, Lee GR, Kwon S, Woo H, Seok C, et al. Evaluating GPCR modeling and docking strategies in the era of deep learning-based protein structure prediction. Comput Struct Biotechnol J. 2022;21:158-67. DOI: 10.1016/j.csbj.2022.11.057; PMCID: PMC9747351; PMID: 36544468
20. Sobolev OV, Afonine PV, Moriarty NW, Hekkelman ML, Joosten RP, Perrakis A, et al. A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry. Structure. 2020;28(11):1249-58. DOI: 10.1016/j.str.2020.08.005; PMCID: PMC7642142; PMID: 32857966
21. Bafna D, Ban F, Rennie PS, Singh K, Cherkasov A. Computer-Aided Ligand Discovery for Estrogen Receptor Alpha. Int J Mol Sci. 2020;21(12):4193. DOI: 10.3390/ijms21124193; PMCID: PMC7352601; PMID; 32545494
22. Fatima S, Usmani MA, Srivastava AK. Bioactive metabolites of Moringa oleifera with functional activities. Res Pharm. 2024;4:25-37. DOI: 10.25081/rip.2024.v14.9060
23. Terefe EM, Ghosh A. Molecular Docking, Validation, Dynamics Simulations, and Pharmacokinetic Prediction of Phytochemicals Isolated From Croton dichogamus Against the HIV-1 Reverse Transcriptase. Bioinform Bio Insights. 2022;16:11779322221125605. DOI: 10.1177/11779322221125605; PMCID: PMC9516429; PMID: 36185760
24. Tousif M, Nadeem M, Tabassum M, Rizvi MMA, Haque SE. Anticancer efficacy of nerolidol, cyclophosphamide, and their combination against breast cancer cell line MCF-7. Med Oncol. 2024;42(10):430. DOI: 10.1007/s12032-025-02997-7; PMID: 40828487
25. Dogara AM, Al-Sultani ATK, Kadium SMA, Mohammed HA, Al-Taey DKA, Alsaffar MF, et al. Anticancer Potential of moringa oleifera Lam: a Systematic Review. IOP Conf Ser Earth Environ Sci. 2024;1371:052072. DOI: 10.1088/1755-1315/1371/5/052072
26. Dyson HJ, Wright PE, Scheraga HA. The role of hydrophobic interactions in initiation and propagation of protein folding. Proc Natl Acad Sci U S A. 2006;103(35):13057-61. DOI: 10.1073/pnas.0605504103; PMCID: PMC1559752; PMID; 16916929
27. Leeson PD, Bento AP, Gaulton A, Hersey A, Manners EJ, Radoux CJ, et al. Target-Based Evaluation of "Drug-Like" Properties and Ligand Efficiencies. J Med Chem. 2021;64(11):7210-30. DOI: 10.1021/acs.jmedchem.1c00416; PMCID: PMC7610969; PMD: 33983732
28. Sharma V, Paliwal R, Janmeda P, Sharma S. Chemopreventive efficacy of Moringa oleifera pods against 7, 12-dimethylbenz[a]anthracene induced hepatic carcinogenesis in mice. Asian Pac J Cancer Prev. 2012;13(6):2563-9. DOI: 10.7314/apjcp.2012.13.6.2563; PMID: 22938421
29. Deodhar M, Al Rihani SB, Arwood MJ, Darakjian L, Dow P, Turgeon J, et al. Mechanisms of CYP450 Inhibition: Understanding Drug-Drug Interactions Due to Mechanism-Based Inhibition in Clinical Practice. Pharmaceutics. 2020;12(9):846. DOI: 10.3390/pharmaceutics12090846; PMCID: PMC7557591; PMID: 32899642
30. Dewaker V, Park ST, Lee JJ, Kim HS. Discovery and Exploration of Small Molecule Binders for CT83: Computational Insights from Homology Modeling, Virtual Screening, MD Simulations, Interaction Fingerprint, and Network Communications. ACS Omega. 2025;10(22):22884-908. DOI: 10.1021/acsomega.5c00053; PMCID: PMC12163856; PMID: 40521510
Authors
1.
Amin S, Sheryl VA, Aprillia AY, Pebiansyah A. Kelor (Moringa oleifera) Bioactive Compounds as Potential Anti-Breast Cancer Agents: In Silico Studies. Borneo J Pharm [Internet]. 2025Nov.30 [cited 2025Dec.5];8(4):353-67. Available from: https://journal.umpr.ac.id/index.php/bjop/article/view/7435
Copyright (c) 2025 Saeful Amin, Vanessa Angelica Sheryl, Ade Yeni Aprillia, Anisa Pebiansyah
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