J. Pharm. Pharmacogn. Res., vol. 14, no. 2, Article ID 2525, Mar-Apr 2026.
DOI: https://doi.org/10.56499/jppres_14.2.2525Original article
Targeting PCOS-related inflammation with bioactive compounds of Syzygium polyanthum (Wight) Walp. leaves extract: An in silico study
[Tratamiento de la inflamación relacionada con el síndrome de ovario poliquístico mediante compuestos bioactivos del extracto de hojas de Syzygium polyanthum (Wight) Walp.: un estudio in silico]
Renny Aditya1*, Wirdatun Nafisah2
1Department of Obstetrics and Gynecology, Faculty of Medicine, Universitas Lambung Mangkurat, Banjarmasin, Indonesia.
2Department of Biology, Faculty of Mathematics and Natural Science, Universitas Negeri Surabaya, Indonesia.
*E-mail: dr.rennyaditya@ulm.ac.id
Abstract
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.
Keywords: anti-inflammation; HIF-1; IL6ST; MMP-9; PCOS; Syzygium polyanthum.
Resumen
El síndrome de ovario poliquístico (SOP) es un trastorno endocrino frecuente que afecta a mujeres en edad reproductiva y suele estar asociado a inflamación crónica. La búsqueda de nuevos agentes terapéuticos ha impulsado la exploración de compuestos naturales con propiedades antiinflamatorias. Syzygium polyanthum, comúnmente conocido como laurel indonesio, se utiliza tradicionalmente en la medicina herbal y contiene compuestos bioactivos con potenciales efectos farmacológicos.
Objetivos: Investigar, mediante métodos computacionales, las interacciones moleculares entre compuestos seleccionados de S. polyanthum y proteínas inflamatorias diana relevantes para el tratamiento del síndrome de ovario poliquístico.
Métodos: Se realizó un análisis de acoplamiento molecular utilizando AutoDock Vina integrado con PyRx versión 0.8. Además, se realizó un análisis de absorción, distribución, metabolismo y excreción (ADME) para evaluar las propiedades farmacocinéticas de los compuestos seleccionados. Se evaluaron las afinidades de unión de los ligandos frente a proteínas inflamatorias clave, como MMP-9, IL6ST e HIF-1.
Resultados: Los resultados sugieren que la nootkatona presenta fuertes interacciones de unión con mediadores inflamatorios, lo que indica su prometedor potencial debido a su afinidad de unión estable en todas las proteínas diana (-6,8 kcal/mol en MMP-9; -6,5 kcal/mol en IL6ST; y -7,1 kcal/mol en HIF-1) y sus favorables propiedades farmacocinéticas, según lo revelado por el análisis ADME. Esto respalda su potencial como agente antiinflamatorio en el tratamiento del SOP.
Conclusiones: Estos hallazgos sugieren que la nootkatona podría ser un candidato prometedor de tratamiento antiinflamatorio natural para el síndrome de ovario poliquístico. Se justifican estudios adicionales que empleen análisis de dinámica molecular, así como experimentos in vitro e in vivo, para validar estos resultados.
Palabras Clave: antiinflamación; HIF-1; IL6ST; MMP-9; SOP; Syzygium polyanthum.
Citation Format: Aditya R, Nafisah W (2026) Targeting PCOS-related inflammation with bioactive compounds of Syzygium polyanthum (Wight) Walp. leaves extract: An in silico study. J Pharm Pharmacogn Res 14(2): 2525. https://doi.org/10.56499/jppres_14.2.2525
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