Computational Study of Potential Bioactive Compounds from Annisi stellati fructrus as Endocrine Modulator in Polycystic Ovary Syndrome

DOI

10.2991/978-94-6463-962-9_29How to use a DOI?

Keywords

Androgen receptor; Anissi stelati fructus; Molecular docking; Polycistic Ovary Syndrome

Abstract

Polysistic Ovary Syndrome (PCOS) is a prevalent endocrine disorder among women of reproductive age, characterized by hyperandrogenism, ovulatory dysfunction, and the presence of polycystic ovaries. Existing treatment options frequently result in adverse effects, emphasizing the necessity for safer, plant-derived alternatives. This study aimed to evaluate the potential of bioactive compounds derived from Annisi stellati fructus as androgen receptor inhibitors, employing an in silico approach. A total of 20 compounds were identified from the TCMSP database, which were subsequently filtered based on oral bioavailability and drug-likeness. The selected compounds were subjected to molecular docking studies using PyRx and pharmacocinetics profiling via pkCSM. Four compounds—Astragalin, Hirsutrin, Mairin, and Betulonic Acid were found to meet the selection criteria. Among them, Betulonic Acid demonstrated the most significant binding affinity to the AR (-6.8 kcal/mol), establishing stable hydrogen bonds and hydrophobic interactions with crucial residues. Docking simulations further confirmed the structural stability of the ligand bound receptor with favorable molecular dynamics RMSD values. These results suggest that Betulonic Acid, alongside other selected compounds, has potential as a natural inhibitor for the management of PCOS symptoms. Additional in vitro and in vivo studies are warranted to further evaluate the therapeutic efficacy and safety profiles of these compounds, thus contributing to the development of more effective and safer treatments for PCOS.

Copyright

© 2025 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - Hariyadi Dharmawan Syahputra
AU  - Christina Amelia
AU  - Faza Fauzan Azima
AU  - Febri Afdhal
AU  - Putri Anissa Sagala
AU  - Veronika Bertua Simanjuntak
PY  - 2026
DA  - 2026/01/02
TI  - Computational Study of Potential Bioactive Compounds from Annisi stellati fructrus as Endocrine Modulator in Polycystic Ovary Syndrome
BT  - Proceedings of the 2nd International Conference on Lifestyle Diseases and Natural Medicine (ICOLIFEMED 2025)
PB  - Atlantis Press
SP  - 289
EP  - 298
SN  - 2468-5739
UR  - https://doi.org/10.2991/978-94-6463-962-9_29
DO  - 10.2991/978-94-6463-962-9_29
ID  - Syahputra2026
ER  -