International Journal of Molecular Biotechnological Research Original Research

Molecular Docking of Abroma augusta Phytocompounds Against Estrogen Receptor Alpha (Er-Α) for the Treatment of Menstrual Disorders

  1. Sanjana V. Rao Department of Biotechnology, BMS College of Engineering

Abstract

Menstrual disorders, including dysmenorrhea (painful menstruation), amenorrhea (absence of menstruation), and irregular menstrual cycles, significantly impact women’s reproductive health and overall well-being. These conditions often arise from hormonal imbalances, inflammation, and uterine dysfunction, necessitating effective therapeutic interventions. Current treatments, such as hormonal therapies (oral contraceptives, progestin-only pills), NSAIDs, and surgical procedures (endometrial ablation, hysterectomy), provide relief but often target symptoms rather than addressing the underlying causes. Consequently, there is a growing interest in alternative plant-based therapies with gynecological benefits, with Abroma augusta emerging as a promising candidate. The objective of the study is to identify the potential phytocompounds of A. augusta and evaluate their therapeutic potential by analyzing their binding affinity with estrogen receptor alpha (ER-α) through molecular docking. By investigating the molecular interactions of these compounds, this research seeks to provide scientific validation for the traditional use of A. augusta and explore its potential as a natural therapeutic agent for menstrual disorders.

Keywords

References (25)

  1. Rakesh Goswami, Priyajit Chatterjee, Tanmoy Sinha. Abroma augusta (L.) L. f.: An ethno pharmacological review of its traditional uses and modern applications. World Journal of Biology Pharmacy and Health Sciences. 2023;14(3):113-121. doi:10.30574/wjbphs.2023.14.3.0235
  2. Hazra K, Dutta S, Mandal AK, Ravte RK, Mitra A, Hazra J. Pharmacognostical and phytochemical blueprint of Abroma augusta L. stem bark. Indian J Nat Prod Res. 2021;12(2):271–280.
  3. Balkrishna A, Mishra S, Dhyani A, Saini P, Arya V, Sharma N. A comprehensive review of Abroma Augusta (Devil’s Cotton): Phytochemical constituents, ethnomedicinal applications, and pharmacological properties. Curr Indian Sci. 2023.
  4. Marjhan N. Review on therapeutic properties of Abroma Augusta L. WJPMR. 2024;10:42–45.
  5. Soundarmal JK, Tupkar SD, Biyani KR, Ruptakke SM. A review of the phytochemical constituents and pharmacological activities of Abroma augusta Linn. World J Pharm Res. 2023;12(5):589–594. doi:10.20959/wjpr20235‐27558
  6. Tang ZR, Zhang R, Lian ZX, Deng SL, Yu K. Estrogen-Receptor Expression and Function in Female Reproductive Disease. Cells. 2019;8(10):1123. doi:10.3390/cells8101123
  7. Chen P, Li B, Ou-Yang L. Role of estrogen receptors in health and disease. Frontiers in Endocrinology. 2022;13. doi:10.3389/fendo.2022.839005
  8. Arnal JF, Lenfant F, Metivier R, Flouriot G, Henrion D, Adlanmerini M, et al. Membrane and Nuclear Estrogen Receptor Alpha Actions: From Tissue Specificity to Medical Implications. Physiological Reviews. 2017;97(3):1045-1087. doi:10.1152/physrev.00024.2016
  9. Enmark E, Pelto-Huikko M, Grandien K, Lagercrantz S, Lagercrantz J, Fried G, et al. Human Estrogen Receptor β-Gene Structure, Chromosomal Localization, and Expression Pattern1. The Journal of Clinical Endocrinology & Metabolism. 1997;82(12):4258-4265. doi:10.1210/jcem.82.12.4470
  10. Jia M, Dahlman-Wright K, Gustafsson JÅ. Estrogen receptor alpha and beta in health and disease. Best Practice & Research Clinical Endocrinology & Metabolism. 2015;29(4):557-568. doi:10.1016/j.beem.2015.04.008
  11. Yu K, Huang ZY, Xu XL, Li J, Fu XW, Deng SL. Estrogen Receptor Function: Impact on the Human Endometrium. Frontiers in Endocrinology. 2022;13. doi:10.3389/fendo.2022.827724
  12. Mohanraj K, Karthikeyan BS, Vivek-Ananth RP, Chand RPB, Aparna SR, Mangalapandi P, et al. IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics. Scientific Reports. 2018;8(1). doi:10.1038/s41598-018-22631-z
  13. Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, et al. PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Research. 2020;49(D1):D1388-D1395. doi:10.1093/nar/gkaa971
  14. Burley SK, Berman HM, Kleywegt GJ, Markley JL, Nakamura H, Velankar S. Protein Data Bank (PDB): The Single Global Macromolecular Structure Archive. Methods in Molecular Biology. 2017:627-641. doi:10.1007/978-1-4939-7000-1_26
  15. Jejurikar BL, Rohane SH. Drug designing in Discovery Studio. Asian J Res Chem. 2021;14(2):135–138. doi:10.5958/0974-4150.2021.00025.0.
  16. Zhou AQ, O'Hern CS, Regan L. Revisiting the Ramachandran plot from a new angle. Protein Science. 2011;20(7):1166-1171. doi:10.1002/pro.644
  17. Daina A, Michielin O, Zoete V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports. 2017;7(1). doi:10.1038/srep42717
  18. Yang H, Lou C, Sun L, Li J, Cai Y, Wang Z, et al. admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties. Bioinformatics. 2018;35(6):1067-1069. doi:10.1093/bioinformatics/bty707
  19. Kondapuram SK, Sarvagalla S, Coumar MS. Docking-Based Virtual Screening Using PyRx Tool: Autophagy Target Vps34 as a Case Study. Molecular Docking for Computer-Aided Drug Design. 2021:463-477. doi:10.1016/b978-0-12-822312-3.00019-9
  20. Alam M, Ahmed S, Elasbali AM, Adnan M, Alam S, Hassan MI, et al. Therapeutic Implications of Caffeic Acid in Cancer and Neurological Diseases. Frontiers in Oncology. 2022;12. doi:10.3389/fonc.2022.860508
  21. Pavlíková N. Caffeic Acid and Diseases—Mechanisms of Action. International Journal of Molecular Sciences. 2022;24(1):588. doi:10.3390/ijms24010588
  22. Kaur J, Gulati M, Singh SK, Kuppusamy G, Kapoor B, Mishra V, et al. Discovering multifaceted role of vanillic acid beyond flavours: Nutraceutical and therapeutic potential. Trends in Food Science & Technology. 2022;122:187-200. doi:10.1016/j.tifs.2022.02.023
  23. Kakkar S, Bais S. A Review on Protocatechuic Acid and Its Pharmacological Potential. ISRN Pharmacology. 2014;2014:1-9. doi:10.1155/2014/952943
  24. Gupta B, Nayak S, Solanki S. Abroma augusta Linn f: A review. Der Pharmacia Sinica. 2011;2(4):253–261
  25. Rahman AHMM. Ethno-gynecological study of traditional medicinal plants used by Santals of Joypurhat district, Bangladesh. Biomed Biotechnol. 2014;2(1):10–13.