目的 基于网络药理学和分子对接技术探讨西黄丸治疗乳腺癌的潜在作用机制。方法 通过检索 TCMSP、HERB 数据库筛选出西黄丸的活性成分及其作用靶点；通过 GeneCards、OMIM、NCBI 数据库筛选乳 腺癌疾病相关靶点；对西黄丸活性成分作用靶点与乳腺癌疾病相关靶点取交集，交集靶点即为西黄丸治疗乳腺 癌的潜在作用靶点。使用 Cytoscape 3.7.0 软件构建“中药-活性成分-疾病-潜在作用靶点”网络，筛选出关键 活性成分。将交集靶点通过 STRING 数据库构建蛋白互作网络，筛选出核心靶点。应用 R 4.5.0 软件对潜在作 用靶点进行 GO 功能及 KEGG 通路富集分析。采用 Schrödinger Maestro 软件对关键活性成分与核心靶点进行分 子对接验证。结果 共筛选得到 46 个活性成分及 189 个潜在作用靶点 （交集靶点） ；筛选得到槲皮素、β-谷甾 醇、豆甾醇、鞣花酸、花葵素、桑色素等关键活性成分，以及 TP53、JUN、AKT1、HSP90AA1、ESR1 等核心 靶点；潜在作用靶点的 GO 功能富集分析获得 2 407 个生物过程、91 个细胞成分、230 个分子功能；KEGG 通 路富集分析共获得 191 条信号通路，潜在作用靶点主要富集于 IL-17、TNF 等信号通路。分子对接结果显示关 键活性成分与核心靶点结合稳定。结论 西黄丸可能通过槲皮素、β-谷甾醇、豆甾醇、鞣花酸等多种活性成 分，作用于 TP53、JUN、AKT1、HSP90AA1 等核心靶点，通过调控 IL-17、TNF 等信号通路发挥治疗乳腺癌的 作用，显示出多成分、多靶点、多通路的特点。

Objective To investigate the potential mechanism of Xihuang Pills （XHP） in treating breast cancer using network pharmacology and molecular docking. Methods Active components of XHP and their corresponding targets were retrieved from the TCMSP and HERB databases. Disease-related targets of breast cancer were obtained from GeneCards，OMIM，and NCBI databases. The intersection targets between XHP’ s active components and breast cancer-related targets were identified as potential therapeutic targets. Cytoscape 3.7.0 was used to construct a "herb- active component-disease-potential target" network to identify key active compounds. Protein-protein interaction （PPI） networks of the intersection targets were analyzed using the STRING database to determine core targets. Gene Ontology （GO） functional and Kyoto Encyclopedia of Genes and Genomes （KEGG） pathway enrichment analyses were performed using R4.5.0. Molecular docking validation of key active components and core targets was conducted using Schrödinger Maestro software. Results A total of 46 active components and 189 potential targets （intersection targets） were identified. Key active components included quercetin，β -sitosterol，stigmasterol，ellagic acid，pelargonidin，and morin，while core targets comprised TP53，JUN，AKT1，HSP90AA1，and ESR1. GO enrichment analysis revealed 2 407 biological processes，91 cellular components，and 230 molecular functions，whereas KEGG pathway analysis identified 191 signaling pathways， with significant enrichment in IL-17， TNF， and related pathways. Molecular docking demonstrated stable binding between key active components and core targets. Conclusion XHP may exert therapeutic effects against breast cancer through multiple active components （e. g.， quercetin， β -sitosterol， stigmasterol，ellagic acid） acting on core targets （e. g.，TP53，JUN，AKT1，HSP90AA1） and modulating IL-17， TNF，and other signaling pathways，reflecting its multi-component，multi-target，and multi-pathway characteristics.

R285.5；R857.3

广东省科技厅基础与应用基础研究基金项目 （2023A1515110708）。