Mechanistic investigation of Kuntai capsule in endometriosis treatment: A network pharmacology, molecular docking, and molecular dynamics simulation approach

To explore the mechanism of action of Kuntai capsule in the treatment of endometriosis (EMT).

The active components and corresponding targets of Kuntai capsule were obtained from the TCMSP, BATMAN-TCM, Pubchem, and SwissTargetPrediction databases. EMT-related disease targets were retrieved from GeneCards, DisGeNET, TTD, OMIM, and Drugbank. A Venn diagram was employed to identify the intersection targets of Kuntai capsule and EMT. The disease-component-target network was constructed using Cytoscape, and the common target protein-protein interaction (PPI) network was built using the STRING database. Topological analysis of the PPI network was performed using Cytoscape to screen for core targets. Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses were performed using the DAVID database. Molecular docking was performed with AutoDockTools. The stability of the optimal binding energy model was further validated using GROMACS molecular dynamics simulations.

A total of 182 common targets were identified. The core components included sitosterol, panicolin, and rivularin. Among them, TNF, GAPDH, and AKT1 were found to play significant roles in the biological network of Kuntai capsule in treating EMT. These core targets are primarily involved in processes such as the negative regulation of apoptosis pathway and oncogenic pathway such as the PI3K-Akt signaling, which plays a therapeutic role in EMT. Molecular docking and molecular dynamics simulations further confirmed the stable and tight binding of sitosterol to AKT1.

Kuntai capsule may exert therapeutic effects in EMT by activating multiple signaling pathways through the regulation of core targets such as TNF. These findings not only enhance our understanding of the mechanism of action of Kuntai capsule but also provides new insights into the potential clinical applications of traditional Chinese medicine (TCM) in EMT treatment. Future research can further explore how TCM drugs can intervene in the pathological processes of EMT.