基于网络药理学及分子对接研究舒尔经胶囊治疗更年期综合征的作用机制
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萧钺,王子曦,柳柳,魏成龙,简怀玉
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1.湖南方盛制药股份有限公司，湖南长沙，410221
2.中南大学湘雅药学院，湖南长沙，400013
3.湖南女子学院，湖南长沙，410000
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摘要：目的：本研究旨在运用网络药理学和分子对接技术，系统解析舒尔经胶囊对更年期综合征的核心药效物质基础及作用机制，为该药物的临床应用提供科学依据。方法：通过TCMSP、ADMETLAB3.0和SwissADME数据库筛选舒尔经胶囊的活性成分，并利用SwissTargetPrediction预测其潜在靶点。通过GeneCards、DisGeNET和OMIM数据库筛选更年期综合征相关靶点，利用Venny2.1.0筛选交集靶点，并构建化合物-靶点网络。STRING数据库与Cytoscape软件用于蛋白互作（PPI）网络分析，并筛选核心靶点。进一步运用DAVID和Metascape数据库进行GO富集分析和KEGG通路富集分析，解析舒尔经胶囊的作用机制。最后，利用分子对接技术验证关键成分与核心靶点的相互作用。结果：筛选得到舒尔经胶囊的149种活性成分，涉及931个潜在作用靶点，其中82个与更年期综合征相关。PPI网络分析发现CYP1A2、F2、CYP1B1、COMT和TTR为核心靶点。GO富集分析显示，舒尔经胶囊主要通过调控信号转导、基因表达及神经调控相关生物过程发挥作用。KEGG通路分析表明，其主要涉及AGE-RAGE信号通路、乳腺癌调控及细胞代谢通路。分子对接结果验证了活性成分β-蜕皮甾酮、槲皮素等与核心靶点具有较好的结合能力。结论：本研究揭示了舒尔经胶囊通过多成分、多靶点和多通路协同作用调节更年期综合征相关生理功能，为该药物的临床应用及进一步研究提供了理论支持。
关健词：舒尔经胶囊；更年期综合征；系统药理学；网络药理学；分子对接 |
The Mechanism of Action of Shuerjing Capsule in the Treatment of Menopausal Syndrome Based on Network Pharmacology and Molecular Docking Studies
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Yue Xiao,Zixi Wang,Liu Liu,Chenglong Wei,Huaiyu Jian
1. Hunan Fangsheng Pharmaceutical Co., Ltd. Changsha, Hunan 410221, China
2. Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, Hunan 400013, China
3. Hunan Women's University, Changsha, Hunan 410000, China
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Abstract：Objective: This study aimed to systematically explore the core pharmacodynamic material basis and therapeutic mechanism of Shuerjing Capsule in treating menopausal syndrome using network pharmacology and molecular docking, providing a scientific foundation for its clinical application. Methods: Active ingredients of Shuerjing Capsule were screened using the TCMSP, ADMETLAB 3.0, and SwissADME databases. SwissTargetPrediction was employed to predict potential targets. Menopausal syndrome-related targets were collected from GeneCards, DisGeNET, and OMIM databases. Common targets were identified using Venny 2.1.0, and a compound-target network was constructed. The STRING database and Cytoscape software were used for protein-protein interaction (（PPI)） network analysis to identify core targets. GO enrichment and KEGG pathway analyses were performed using DAVID and Metascape to elucidate the therapeutic mechanisms. Molecular docking was conducted to validate interactions between key components and core targets. Results: A total of 149 active ingredients of Shuerjing Capsule were identified, involving 931 potential targets, among which 82 were associated with menopausal syndrome. PPI network analysis revealed CYP1A2, F2, CYP1B1, COMT, and TTR as core targets. GO enrichment analysis indicated that Shuerjing Capsule primarily regulates biological processes such as signal transduction, gene expression, and neuroregulation. KEGG pathway analysis highlighted its involvement in the AGE-RAGE signaling pathway, breast cancer regulation, and cellular metabolism pathways. Molecular docking confirmed strong binding affinities between key components (（e.g., β-ecdysterone, quercetin)） and core targets. Conclusion: This study reveals that Shuerjing Capsule alleviates menopausal syndrome through multi-component, multi-target, and multi-pathway synergistic effects, providing theoretical support for its clinical application and further research.
Keywords : Shuerjing Capsule; menopausal syndrome; systems pharmacology; network pharmacology; molecular docking
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