目的 应用网络药理学和分子对接技术探究乌药汤“异病同治”原发性痛经和盆腔炎的潜在作用机制。方法 基于TCMSP、TCMID、BATMA-TCM、HERB数据库筛选乌药汤化学成分及相关作用靶点；利用GeneCards及OMIM等数据库检索原发性痛经及盆腔炎的相关靶点；取药物和疾病的交集核心靶点，使用David在线数据库进行基因本体（GO）和京都基因和基因组百科全书（KEGG）通路分析，最后使用AutoDoc对关键成分和靶点进行分子对接验证。结果 乌药汤“异病同治”原发性痛经和盆腔炎靶点285个，核心靶点52个，包括环加氧酶2（PTGS2）、雌激素受体1（ESR1）、糖原合酶激酶3Β（GSK3B）、白细胞介素（IL）-6、过氧化物酶体增生激活受体γ（PPARG）、IL-10等；核心活性成分包括去甲异波尔定、α-香附酮、槲皮素、阿魏酸等。乌药汤主要通过调控晚期糖基化终末产物（AGEs）-糖基化终末产物受体（RAGE）、低氧诱导因子1（HIF-1）、Th17等多条信号通路发挥对原发性痛经和盆腔炎的同治作用，且核心成分与靶点分子对接显示出良好的结合活性。结论 乌药汤具有多成分、多靶点、多通路协同作用的特点，通过调节炎症反应等发挥对原发性痛经和盆腔炎的“同治”作用。

Objective To explore the potential mechanisms of Wuyao Decoction in treatment of primary dysmenorrhea and pelvic inflammatory disease through network pharmacology and molecular docking techniques. Methods To screen the chemical components and related action targets of Wuyao Decoction based on the TCMSP, TCMID, BATMA-TCM, and HERB databases, and retrieve the relevant targets of primary dysmenorrhea and pelvic inflammatory disease by using databases such as GeneCards and OMIM. Take the intersection core targets of drugs and diseases, conduct gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses using the David online database, and finally use AutoDoc to verify the molecular docking of key components and targets. Results Wuyao Decoction has 285 targets for “treating different diseases with the same method” in primary dysmenorrhea and pelvic inflammatory disease, with 52 core targets, including PTGS2, ESR1, GSK3B, IL-6, PPARG, and IL-10, the core active components include norboldine, α-cyperone, quercetin, and ferulic acid. Wuyao Decoction mainly exerts its “same treatment for different diseases” effects on primary dysmenorrhea and pelvic inflammatory disease by regulating multiple signaling pathways such as AGEs-RAGE, HIF-1, and Th17, and the molecular docking between core components and targets shows good binding activity. Conclusion Wuyao Decoction features multi-component, multi-target, and multi-pathway synergistic effect, exerting its “same treatment” effects on primary dysmenorrhea and pelvic inflammatory disease by modulating inflammatory responses.

R285;R984

河北省自然科学基金资助项目（H2022423335）