目的 运用网络药理学和分子对接技术探讨大黄治疗多囊卵巢综合征的作用机制。方法 通过TCMSP、TCMID、TCMIP及UnitProt数据库获取大黄的活性成分及其靶点，在GeneCards、DrugBank以及OMIM数据库中提取多囊卵巢综合征的作用靶点，取两者交集为大黄治疗该疾病的有效作用靶点，并绘制出韦恩图；利用Cytoscape 3.7.1软件构建蛋白质–蛋白质相互作用（PPI）网络图，并对其拓扑分析；利用Metascape数据库进行共同靶点的京都基因与基因组百科全书（KEGG）富集分析及基因本体（GO）生物学富集分析；利用AutoDockTools进行分子对接及可视化处理。结果 得到大黄活性成分10个，多囊卵巢综合征疾病靶点1 966个；主要活性成分包括决明内酯、芦荟大黄素、(−)-儿茶素、大黄酸、泽兰黄醇等；关键靶点包括肿瘤坏死因子（TNF）、p53肿瘤蛋白（TP53）、白细胞介素-1β（IL-1B）、骨髓细胞瘤癌基因（MYC）等；主要通过p53、晚期糖基化终产物及其受体（AGE-RAGE）、β-连环蛋白（β-catenin）/白细胞介素-6（IL-6）、NADPH氧化酶2（NOX2）/c-Jun氨基末端激酶（JNK）、转化生长因子-β1（TGF-β1）/Smad同源物3（Smad3）等信号通路来实现其治疗效果。经由分子对接技术验证，药物的关键活性成分与疾病的核心靶点展现出优异的结合特性。结论 运用网络药理学和分子对接技术发现大黄可能通过多靶点和多通路治疗多囊卵巢综合征。

Objective Exploring the mechanism of Rheum palmatum in treatment of polycystic ovary syndrome based on network pharmacology and molecular docking. Methods The active components and their corresponding targets were systematically obtained through authoritative databases including the TCMSP, TCMID, TCMIP, and UniProt database. Disease targets of polycystic ovary syndrome were extracted from the GeneCards, DrugBank, and OMIM databases. The intersection of R. palmatum targets and polycystic ovary syndrome-related targets was identified as the potential therapeutic targets, and a Venn diagram was constructed. A protein-protein interaction (PPI) network was established using Cytoscape 3.7.1, and topological analysis was performed. KEGG pathway enrichment analysis and GO biological process enrichment analysis of the common targets were conducted using the Metascape database. Molecular docking and visualization were performed using AutoDockTools. Results A total of 10 active components of R. palmatum and 1 966 polycystic ovary syndrome-related disease targets were identified. Key active components included torachrysone, aloe-emodin, (−)-catechin, rhein, and eupatin, while critical targets included TNF, TP53, IL-1B, and MYC. The therapeutic effects were primarily mediated through pathways such as p53, AGE-RAGE, β-catenin/IL-6, NOX2/JNK, and TGF-β1/Smad3. Molecular docking confirmed strong binding affinities between the key active components of R. palmatum and the core disease targets. Conclusion Using network pharmacology and molecular docking technology, it was found that R. palmatum may treat polycystic ovary syndrome through multiple targets and multiple pathways.

R285;R984

湖南省自然科学基金资助项目（2021JJ30493）；湖南省卫生健康委员会科研计划课题（C202305016294）；湖南省教育厅科学研究项目（23A0306）；湖南省自然科学基金资助项目（2025JJ60625）；湖南省卫生健康委卫生科研课题（W20243198）；湖南中医药大学校院联合基金重点项目（2023XYLHJJ005）