Endometriosis (EMT) is a common gynecological disorder. Although Kuntai capsule has been shown to alleviate EMT-related symptoms, its pharmacological and molecular mechanisms remain to be systematically elucidated.

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

From January 1 to April 30, 2024, 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 were primarily involved in processes such as the negative regulation of apoptosis pathway and oncogenic pathway such as the PI3K-Akt signaling, which plays a ther-apeutic 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.

子宫内膜异位症（EMT）为妇科常见疾病，坤泰胶囊能改善EMT相关症状，但其药理和分子机制尚缺系统阐明。

探讨坤泰胶囊治疗EMT中的作用机制。

于2024-01-01—04-31，通过中药系统药理学分析平台（TCMSP）、中药分子机制生物信息学分析工具（BATMAN-TCM）、Pubchem和SwissTargetPrediction数据库中获取坤泰胶囊的活性成分及对应靶点。从GeneCards、DisGeNET、TTD、OMIM和Drugbank数据库中检索与EMT相关的疾病靶点，使用维恩图获得坤泰胶囊和EMT的交集靶点。运用Cytoscape构建疾病-成分-靶点网络，并使用STRING数据库构建共同靶蛋白-蛋白相互作用（PPI）网络图。采用Cytoscape对PPI网络进行拓扑分析，筛选核心靶点。利用DAVID数据库进行基因本体（GO）富集和京都基因与基因组百科全书（KEGG）通路分析。使用AutoDockTools进行分子对接。使用GROMACS分子动力学模拟进一步验证最佳结合能量模型的稳定性。

共确定了182个共同靶点。核心成分包括谷甾醇、二甲氧基黄酮和黄芩黄酮。其中，肿瘤坏死因子（TNF）、甘油醛-3-磷酸脱氢酶（GAPDH）和丝氨酸/苏氨酸蛋白激酶（AKT1）在坤泰胶囊治疗EMT的生物网络中发挥重要作用，这些核心靶点主要参与凋亡途径的负调控及磷脂肌醇3激酶/蛋白激酶B（PI3K-Akt）信号等癌症通路，在EMT治疗中发挥治疗作用。分子对接和分子动力学模拟进一步证实了谷甾醇与AKT1的稳定且紧密地结合。

坤泰胶囊可能通过调节核心靶点如TNF，激活多条信号通路，从而在EMT中发挥治疗效果。这些发现不仅加深了对坤泰胶囊作用机制的理解，也为传统中药在EMT治疗中的潜在临床应用提供了新的见解。未来研究可以进一步探讨TCM药物如何干预EMT的病理过程。