Renny Aditya, Wirdatun Nafisah
Context: Polycystic ovary syndrome (PCOS) is a prevalent endocrine disorder affecting reproductive-aged women, often associated with chronic inflammation. The search for novel therapeutic agents has led to the exploration of natural compounds with anti-inflammatory properties. Syzygium polyanthum, commonly known as Indonesian bay leaf, is traditionally used in herbal medicine and contains bioactive compounds with potential pharmacological effects. Aims: To investigate, through in silico approaches, the molecular interactions between selected compounds from S. polyanthum and inflammatory target proteins relevant to polycystic ovary syndrome therapy. Methods: Molecular docking analysis was performed using AutoDock Vina integrated with PyRx version 0.8. Additionally, absorption, distribution, metabolism, and excretion (ADME) analysis was conducted to evaluate the pharmacokinetic properties of the selected compounds. The binding affinities of the ligands were evaluated against key inflammatory proteins, namely MMP-9, IL6ST, and HIF-1. Results: The results suggest that nootkatone exhibits strong binding interactions with inflammatory mediators, indicating its promising potential due to its stable binding affinity in all protein targets (-6.8 kcal/mol in MMP-9; -6.5 kcal/mol in IL6ST; and -7.1 kcal/mol in HIF-1) and favorable pharmacokinetic properties as revealed by ADME analysis, supporting its potential as an anti-inflammatory agents for PCOS management. Conclusions: These findings suggest that nootkatone may serve as a promising natural anti-inflammatory candidate for the management of polycystic ovary syndrome. Further studies employing molecular dynamics analyses, as well as in vitro and in vivo experiments, are warranted to validate these results. © (2026), (Academic Association of Pharmaceutical Sciences from Antofagasta (ASOCIFA)). All rights reserved.
Department of Obstetrics and Gynecology, Faculty of Medicine, Universitas Lambung Mangkurat, Banjarmasin, Indonesia; Department of Biology, Faculty of Mathematics and Natural Science, Universitas Negeri Surabaya, Indonesia
