目的 基于“病-药-量”分析中医古籍含延胡索复方用药规律，为临床运用及研发提供依据。方法 从《中华医典》收集含延胡索复方，通过频次统计、关联规则及聚类分析解析配伍规律与剂量特征。基中药系统药理学数据库与分析平台（Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform，TCMSP）筛选延胡索活性成分及靶点，联合CTD、Drugbank等数据库获取疾病靶标，利用Cytoscape构建药效网络，经STRING建立蛋白质互作（protein-protein interaction，PPI）网络，通过Metascape进行基因本体论（gene ontology，GO）功能注释和京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）通路富集分析。通过AutoDock Vina进行分子对接验证结合特性，SwissADME评估类药性，Pro-Tox 3.0预测毒性等级，GROMACS完成分子动力学模拟验证稳定性。结果 共收集716首复方，主治133种病症。高频病症用药分析显示，治疗“月经不调”时，剂型多为丸剂，延胡索用量多为41.31 g，核心药物配伍为当归、川芎、肉桂；治疗“疝气”时，剂型多为丸剂，延胡索用量多为37.3 g，核心药物配伍为木香、八角茴香；治疗“闭经”时，剂型多为散剂，延胡索用量多为41.31 g，核心药物配伍为丁香、当归。网络药理学鉴定延胡索活性成分与月经不调有197个交集靶点，PPI拓扑分析识别出10个关键靶点。GO分析显示靶点富集于蛋白质结合功能，KEGG分析提示参与肿瘤坏死因子（tumor necrosis factor，TNF）通路等生物过程。分子对接与动力学模拟证实活性成分槲皮素、隐品碱、小檗碱、荷包牡丹碱与核心靶点CASP3、BCL2、TNF、IL-6具有高亲和力，且类药性良好、毒性较低。结论 含延胡索复方主要用于月经不调类病症，高频配伍药物为当归、川芎、肉桂等温通活血类中药。网络药理学及计算机模拟证实，槲皮素、隐品碱、小檗碱等核心成分通过BCL2、TNF、CASP3、IL-6等靶点改善月经不调。

Objective To analyze the medication rules of traditional Chinese medicine formulas containing Corydalis yanhusuo in ancient Chinese medical literature based on “disease-medication-dosage” and provide a scientific basis for clinical application and further research and development.Methods The traditional Chinese medicine prescriptions containing C. yanhusuo was collected from Zhonghua Yidian. Prescribing patterns and dosage characteristics were elucidated through frequency statistics, association rule mining, and cluster analysis. Active constituents and targets of C. yanhusuo were identified via Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), with disease targets sourced from CTD and DrugBank databases. Pharmacodynamic networks were constructed using Cytoscape, protein-protein interaction networks established via STRING, and functional enrichment analyses gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) performed in Metascape. Molecular docking with AutoDock Vina validated binding affinity, SwissADME evaluated drug-likeness, Pro-Tox 3.0 predicted toxicity grades, and GROMACS executed molecular dynamics simulations to confirm complex stability.Results A total of 716 Corydalis-containing formulas addressing 133 distinct disorders were analyzed. Analysis of high-frequency medication usage revealed that for menstrual disorders, the formulations were mainly pills with C. yanhusuo dosages mostly at 41.31 g, combined with core herbs Danggui (Angelicae Sinensis Radix), Chuanxiong (Chuanxiong Rhizoma), and Rougui (Cinnamomi Cortex). For hernia, formulations were primarily pills with C. yanhusuo dosages mostly at 37.3 g using core herbs Muxiang (Aucklandiae Radix) and Bajiao Huixiang (Anisi Stellati Fructus); For amenorrhea, formulations were mostly powders with C. yanhusuo dosages mostly at 41.31 g paired with core herbs Dingxiang (Caryophylli Flos) and Danggui (Angelicae Sinensis Radix). Network pharmacology identified 197 bioactive compounds targeting menstrual disorders, with PPI topological analysis revealing 10 hub targets. GO enrichment demonstrated significant association with protein-binding functions, while KEGG pathway analysis implicated biological processes including tumor necrosis factor (TNF) signaling. Molecular docking and dynamics simulations confirmed high-affinity binding of active constituents quercetin, cryptopin, berberine, bicuculline to CASP3, BCL2, TNF, IL-6 targets, exhibiting favorable drug-likeness and low toxic potential.Conclusion Formulas containing C. yanhusuo is mainly used in the disorders related to menstrual disorders, and its high-frequency co-occurrence drug combinations are mainly warming and activating blood traditional Chinese medicines such as Angelicae Sinensis Radix, Chuanxiong Rhizoma and Cinnamomi Cortex. Network pharmacology, molecular docking and molecular dynamics simulation studies have confirmed that the core active ingredients of C. yanhusuo, such as quercetin, cryptopine and berberine, improve menstrual disorders through targets such as BCL2, TNF, CASP3 and IL-6.

Q811.4;R285

国家自然科学基金项目（82074430）；广东省基础与应用研究基金项目（2022A1515011674，2024A1515012176，2024A1515011722）；广州市科技计划项目（2024B03J1262，2024B03J1261）；广东省中医药局科研项目（20241062）；中央高校基本科研业务费专项资金（21623122）；广东省大学生创新创业训练计划项目（S202410559127）