张成玲 谭艺 魏庆骅 戴雪杉 陈怡

摘要 目的：采用網络药理学方法探究桃核承气汤治疗子宫内膜异位症的成分、作用靶点和作用机制。方法：通过数据库收集桃核承气汤的活性成分，获得其靶点，结合子宫内膜异位症的靶点，构建“桃核承气汤成分靶点-子宫内膜异位症靶点”网络，分析获得共有靶点。通过与FDA药物靶点比较，分析共同靶点可能治疗的疾病，构建“关键靶点-疾病”网络。接着，将共同靶点进行基因本体（GO）富集分析和京都基因和基因组百科全书（KEGG）通路分析。最后将活性成分与关键靶点进行分子对接。结果：收集得到桃核承气汤114个活性成分及其236个靶点，401个子宫内膜异位症靶点，从中筛选出48个共同靶点。共同靶点与1 215个FDA药物靶点之间有29个关键靶点，与56种疾病相关联，其中包括子宫内膜异位症。GO分析表明，共同靶点与细胞外基质、细胞膜及DNA结合紧密相关，并涉及RNA酶和转录过程的正调节、ERK1/2通路正调控等多个生物过程。KEGG通路分析显示这些靶点参与类风湿性关节炎、TNF、雌激素、VEGF等63条信号通路调控。分子对接发现，8个桃核承气汤活性成分与5个共同靶点对接成功，其中甘草异黄酮和槲皮素与5个靶点都有较好的结合活性。结论：初步揭示了桃核承气汤治疗子宫内膜异位症的作用机制，有利于其深入地研究和开发。

关键词 桃核承气汤;子宫内膜异位症;网络药理学;分子对接;作用机制;药效物质基础

Deciphering Mechanisms of Taohe Chengqi Decoction in the Treatment of Endometriosis Based on Network Pharmacology

ZHANG Chengling，TAN Yi，WEI Qinghua，DAI Xueshan，CHEN Yi

（College of Pharmaceutical Sciences & Chinese Medicine，Southwest University; Chongqing Key Laboratory of New Drug Screening from Traditional Chinese Medicine; Pharmacology of Chinese Materia Medica-the Key Discipline Constructed by the National Administration of Traditional Chinese Medicine; National Demonstration Center for Experimental Pharmacy Education（Southwest University），Chongqing 400715，China）

Abstract Objective：To explore the ingredients，targets and mechanism of Taohe Chengqi Decoction（TCD） on endometriosis by network pharmacology.Methods：The active ingredients of Taohe Chengqi Decoction were collected through the database，its targets were obtained，and we combined with the targets of endometriosis to construct a network of “Taohe Chengqi Decoction Components Targets-Endometriosis Targets”，and analyzed them to obtain a common target.By comparing with FDA drug targets，we analyzed the diseases that a common target may treat，and constructed a “key target-disease” network.Then，the common target was analyzed for GO and KEGG pathways.Finally，the active ingredients were molecularly docked with key targets.Results：A total of 114 TCD active ingredients，236 targets and 401 endometriosis targets were collected.From those，48 common targets were screened.There were 29 key targets between the common targets and 1215 FDA drug targets，which were associated with 56 diseases，including endometriosis.In GO enrichment analysis，common targets were closely related to extracellular matrix，cell membrane and DNA binding.It involved in many biological processes，for example the positive regulation of RNA polymerase，transcription process，and the positive regulation of ERK1/2 pathway.KEGG pathway analysis showed that common targets were involved in 63 pathways，including rheumatoid arthritis，TNF，estrogen and VEGF，etc.It was found in molecular docking that there were 8 active ingredients of TCD were successfully binding with 5 common targets，especially licoisoflavone and quercetin.Conclusion：This study preliminarily reveals the mechanism of TCD on endometriosis，which is beneficial for its further research and development.

Keywords Taohe Chengqi Decoction; Endometriosis; Network pharmacology; Molecular docking; Mechanism; Material basis of pharmacodynamics

中图分类号：R285文献标识码：Adoi：10.3969/j.issn.1673-7202.2021.23.012

桃核承气汤是经典的活血化瘀方，出自《伤寒论》，由桃仁、大黄、桂枝、甘草和芒硝五味中药组成，临床上多用于治疗妇科疾病[1]。……