Acta Scientific Pharmaceutical Sciences

Research Article Volume 9 Issue 10

In-silico Analysis of Trillium govanianum as a Potential Therapeutic for Polycycstic Ovarian Syndrome through Molecular Docking and Network Pharmacology

Apeksha Kadam*, Rajashree Mashru and Preeti Jadeja*

Faculty of Pharmacy, The Maharaja Sayajirao University of Baroda, Gujarat, India

*Corresponding Author: Apeksha Kadam, Faculty of Pharmacy, The Maharaja Sayajirao University of Baroda, Gujarat, India.

Received: September 25, 2025; Published: September 30, 2025

Abstract

Polycystic Ovarian Syndrome (PCOS) can be characterized as a complex syndrome with reproductive, endocrine, and metabolic manifestations. It is an issue of major concern owing to its increasing predominance among young and middle aged women. This has led to a surge in requirement of discovering new therapeutics or in development of the available therapeutics at an advanced level to combat this disease with a multidimensional approach. Trillium govanianum commonly known as Nag Chhatri has been used as folk medicine to facilitate the labor of child birth as well as to treat menstrual and sexual disorders. In the current work an in-silico analysis of phytoconstituents of Trillium plant as potential therapeutics was done for PCOS. Receptors responsible for regulating hormone levels [Peroxisome proliferator-activated receptor-gamma, Progesterone receptor, Estrogen receptor (alpha), Androgen receptor, Follicle Stimulating Hormone Receptor], insulin levels [Insulin receptor] and obesity [Leptin receptor, and Melanocortin-4 Receptor (MC4R)] were selected as targets for in-silico studies representing the multi-facet dimension of the disease. Steroidal saponin constituents of Trillium govanianum like Borassoside D, Diosgenin, Pennogenin, Pennogenin-3-O-beta-D-glucopyranosidewere found to have better binding affinity and interactions with key residues of the active sites of various target proteins. Network pharmacology study was done to understand the probable mechanism of action of the phytoconstituents of Trillium govanianum.
The results showed that phytoconstituents of Thuja exerted their effect against PCOS through modulation of hormonal pathways, Trillium through modulation of insulin resistance, adipocyte cells and lipolysis. Thus Trillium govanianum could emerge as potential therapeutic for PCOS.

Keywords: PCOS; Trillium govanianum; Molecular Docking; Gene Ontology; KEGG Pathway

References

  1. World Health Organization. “Polycystic Ovary Syndrome”. WHO (2025).
  2. Salari Nader., et al. “Global Prevalence of Polycystic Ovary Syndrome in Women Worldwide: A Comprehensive Systematic Review and Meta-Analysis”. Archives of Gynecology and Obstetrics6 (2024): 1303-1314.
  3. Su Ping., et al. “Physiopathology of Polycystic Ovary Syndrome in Endocrinology, Metabolism and Inflammation”. Journal of Ovarian Research34 (2025): 1-15.
  4. Kumar R., et al. “Role of Genetic, Environmental, and Hormonal Factors in the Progression of PCOS: A Review”. Journal of Reproductive Healthcare and Medicine3 (2022): 1-10.
  5. Zhang Shuang., et al. “New Perspectives on Polycystic Ovary Syndrome: Hypothalamic-Sympathetic-Adipose Tissue Interaction”. Journal of Ovarian Research145 (2025): 1-20.
  6. Wang Kai and Yifan Li. “Signaling Pathways and Targeted Therapeutic Strategies for Polycystic Ovary Syndrome”. Frontiers in Endocrinology 14 (2023): 1191759.
  7. Marshall John and Andrea Dunaif. “All Women with PCOS Should Be Treated for Insulin Resistance”. Fertility and Sterility1 (2012): 18-22.
  8. DeUgarte Catherine Marin., et al. “Prevalence of Insulin Resistance in the Polycystic Ovary Syndrome Using the Homeostasis Model Assessment”. Fertility and Sterility5 (2005): 1454-1460.
  9. Diamanti-Kandarakis Evanthia and Andrea Dunaif. “Insulin Resistance and the Polycystic Ovary Syndrome Revisited: An Update on Mechanisms and Implications”. Endocrine Reviews6 (2012): 981-1030.
  10. Chen Jie., et al. “The Correlation of Aromatase Activity and Obesity in Women with or without Polycystic Ovary Syndrome”. Journal of Ovarian Research 8 (2015): 11.
  11. Williams T., et al. “Diagnosis and Treatment of Polycystic Ovarian Syndrome”. American Family Physician2 (2016): 106-113.
  12. Magoffin D A. “Ovarian Theca Cell”. International Journal of Biochemistry and Cell Biology7 (2005): 1344-1349.
  13. Vivek-Ananth RP., et al. “IMPPAT 2.0: An Enhanced and Expanded Phytochemical Atlas of Indian Medicinal Plants”. ACS Omega 8 (2023): 8827-8845.
  14. Leite T B., et al. “Frog: A FRee Online druG 3D Conformation Generator”. Nucleic Acids Research 35 (2007): W568-W572.
  15. Miteva M A., et al. “Frog2: Efficient 3D Conformation Ensemble Generator for Small Compounds”. Nucleic Acids Research 38 (2010): W622-W627.
  16. DeLano W L. “The PyMOL Molecular Graphics System”. DeLano Scientific (2002).
  17. Rose P W., et al. “The RCSB Protein Data Bank: Integrative View of Protein, Gene and 3D Structural Information”. Nucleic Acids Research1 (2016): 271-281.
  18. Kim S., et al. “PubChem 2019 Update: Improved Access to Chemical Data”. Nucleic Acids ResearchD1 (2019): 1102-1111.
  19. Grabowski S J. “Intramolecular Hydrogen Bond Energy and Its Decomposition Interactions”. Crystals1 (2021): 5.
  20. Abelian A., et al. “Pharmaceutical Chemistry”. Elsevier (2021): 105-128.
  21. Chen D., et al. “Structural Basis for Barrier Disruption and Inflammatory Signaling by Clostridium difficile Toxin B”. Science Advances3 (2016): e1501240.
  22. Lennarz W J and MD Lane. “Encyclopedia of Biological Chemistry”. Academic Press (2013).
  23. Jeffrey GA. “An Introduction to Hydrogen Bonding”. Oxford University Press, (1997).
  24. Andrade E., et al. “Nonclinical Studies in the Process of New Drug Development-Part II: Good Laboratory Practice, Metabolism, Pharmacokinetics, Safety and Dose Translation to Clinical Studies”. Brazilian Journal of Medical and Biological Research 49 (2016).
  25. Joseph S., et al. “PCOSKB: A Knowledge Base on Genes, Diseases, Ontology Terms and Biochemical Pathways Associated with Polycystic Ovary Syndrome”. Nucleic Acids Research 44 (2016): D1032-D1035.
  26. Apweiler R., et al. “UniProt: The Universal Protein Knowledgebase”. Nucleic Acids Research1 (2004): D115-D119.
  27. Wishart D S., et al. “DrugBank: A Knowledgebase for Drugs, Drug Actions and Drug Targets”. Nucleic Acids Research 1 (2008): D901-D906.
  28. Zhou F., et al. “Exploration of Hub Genes Involved in PCOS Using Biological Informatics Methods”. Medicine (Baltimore) 101 (2022): e30905.

Citation

Citation: Apeksha Kadam., et al. “In-silico Analysis of Trillium govanianum as a Potential Therapeutic for Polycycstic Ovarian Syndrome through Molecular Docking and Network Pharmacology". Acta Scientific Pharmaceutical Sciences 9.10 (2025): 33-49.

Copyright

Copyright: © 2025 Apeksha Kadam., et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.




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