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image of Elucidating the Mechanisms of a Patented Chinese Herbal Medicine for Ovarian Cystadenoma via Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations

Abstract

Introduction

Ovarian cystadenoma (OC) is a common benign tumor in women. Wang’s formula for gynecological masses (WGM), a patented traditional Chinese medicine, was reported to have therapeutic potential for OC.

Method

Here, we explored the pharmacological effects of WGM on treating OC network pharmacology, molecular docking, and molecular dynamics simulations. The active ingredients in WGM and their putative targets were acquired from the TCMSP and BATMAN-TCM platforms. The known therapeutic targets of OC were obtained from the DrugBank, OMIM, and GeneCards databases. GO and KEGG analyses of the overlapping targets were performed the DAVID database. Molecular docking and molecular dynamics (MD) simulations were conducted to evaluate the binding efficacy of the chemical ingredients to the core targets.

Results

In total, 287 chemicals in WGM may relieve OC by targeting 134 genes involved in malignant tumors, endocrine resistance, and oxidative stress, of which ERBB2, ESR1, and AKT1 play vital roles. Molecular docking revealed stable binding energies of the receptors to the ligands, which bond electrostatic interactions and van der Waals interactions in MD simulations.

Conclusions

The bioinformatics analysis revealed the mechanisms of WGM treatment for OC. More pharmacological evidence of WGM treatment for OC, such as and clinical studies, is needed before WGM can benefit more patients.

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2025-08-15
2025-12-05

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Elucidating the Mechanisms of a Patented Chinese Herbal Medicine for Ovarian Cystadenoma via Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations
Bentham Science Publishers ; https://doi.org/10.2174/0115734099380177250802013905
/content/journals/cad/10.2174/0115734099380177250802013905
/content/journals/cad/10.2174/0115734099380177250802013905
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The data used to support the findings of this study are included within the Supplementary Tables.

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  • Article Type:     Research Article
Keywords: ovarian cystadenoma (OC) ; Traditional Chinese medicine ; bioinformatics research ; pharmacological mechanisms

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