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image of Network Pharmacology Integrated Molecular Docking Analysis Identifies Potential Phytochemicals in Stachys lavandulifolia against Polycystic Ovary Syndrome

Abstract

Introduction

Polycystic ovarian syndrome (PCOS) is a hormonal condition that affects women of reproductive age. The purpose of this study was to identify the undiscovered molecular mechanisms by which treats PCOS. Although has been used to treat PCOS, its exact biological mechanism of action remains unknown.

Methods

We used a multifaceted strategy that included network pharmacology, molecular docking, and molecular dynamics simulations.

Results

Network pharmacology discovered 68 gene targets shared by bioactive chemicals and PCOS-associated genes. Subsequent KEGG and Reactome analysis identified 18 enhanced pathways, including steroid hormone production, glucose homeostasis, and insulin resistance. Key genes involved in ovarian steroidogenesis and the hypothalamic-pituitary-ovarian axis (CYP19A1, Kiss1, human androgen receptor, oestrogen receptor alpha, and HSD17B1) were chosen for molecular docking.

Discussion

Molecular docking indicated that bioactive substances Myrsen, Agnol, Alpha Pyogenin, and Gamma Morolen have high binding affinities for the identified target proteins. Notably, the CYP19A1-Myrsen complex has the highest binding affinity at -9.0 kcal/mol. Additional molecular dynamics simulations indicated that the CYP19A1-Myrsen complex had increased flexibility and mobility, indicating a stable and effective association.

Conclusion

Our findings identify potential gene pathways and interactions through which bioactive chemicals exert their therapeutic benefits in PCOS. This study establishes a solid platform for future research into as a potential PCOS therapy.

© 2025 Bentham Science publishers
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2025-09-22
2025-12-25

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Network Pharmacology Integrated Molecular Docking Analysis Identifies Potential Phytochemicals in Stachys lavandulifolia against Polycystic Ovary Syndrome
Bentham Science Publishers ; https://doi.org/10.2174/0113816128403160250905163027
/content/journals/cpd/10.2174/0113816128403160250905163027
/content/journals/cpd/10.2174/0113816128403160250905163027
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  • Article Type:     Research Article
Keywords: polycystic ovary syndrome ; molecular dynamic simulation ; Stachys lavandulifolia ; network pharmacology ; insulin ; molecular docking

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