Elucidation of the mechanism of treating endometriosis with Ge Xia-Zhu Yu decoction by means of network pharmacology and molecular docking.

This study investigates the mechanism of Ge Xia-Zhu Yu decoction (GXZYT) in the treatment of endometriosis (EMS). The active components and targets of GXZYT were screened using TCMSP database and HERB database. The EMS-related genes were retrieved from Gene Cards and Disgent databases. The potential targets of GXZYT for the treatment of EMS were predicted and plotted on Venn diagrams, and construct drug-drug-target and drug-drug-target-pathway networks using Cytoscape software. Protein-protein interaction network was constructed with STRING software, and core targets were screened by CytoNCA and CytoHubb. Gene Ontology enrichment and Kyoto Encyclopedia of Genes and Genomes pathway analysis were performed on the predicted targets using the David Platform, and visualization was performed using bioinformatics. The AutoDock Vina software was used for molecular docking of key components and core targets. We obtained 165 active ingredients and 893 target genes from GXZYT and 1431 EMS-related genes in 2 disease databases. The top 5 active ingredients were quercetin, kaempferol, baicalin, tetrahydropalmatine, and luteolin, and the intersection of the top 10 core proteins were AKT1, ALB, STAT3, and TNF. Gene Ontology enrichment analysis showed that the core targets involved 904 biological processes, 117 cell components, and 218 molecular functions. Kyoto Encyclopedia of Genes and Genomes enrichment analysis showed that the core target involved 180 pathways, including the PI3K-Akt signaling pathway and other signaling pathways. The results of molecular docking showed that AKT1, ALB, STAT3, and TNF had good binding ability with quercetin, kaempferol, baicalin, tetrahydropalmatine, and luteolin. The GXZYT decoction exhibits therapeutic effects in the treatment of EMS through its anti-inflammatory, antioxidant, and anti-apoptotic effects, as well as by regulating signaling pathways such as PI3K/Akt. However, additional in vivo and clinical studies are required to validate its curative efficacy. Because the research in this article does not involve humans or animals, ethical approval was not applied for.