基于网络药理学和分子对接技术探讨复方当归注射液治疗缺血性中风的作用机制  

The Mechanism of Compound Angelica Injection in the Treatment of Ischemic Stroke Based on Network Pharmacology and Molecular Docking

作　　者：张巧慧 李志勇[2] 刘振权[1] 代雅洁 江洋 廖艳[1] 汤轶波[1] ZHANG Qiaohui;LI Zhiyong;LIU Zhenquan;DAI Yajie;JIANG Yang;LIAO Yan;TANG Yibo(Beijing University of Chinese Medicine,Beijing 100029,China)

机构地区：[1]北京中医药大学,北京100029 [2]中央民族大学

出　　处：《中西医结合心脑血管病杂志》2021年第24期4232-4241,共10页Chinese Journal of Integrative Medicine on Cardio-Cerebrovascular Disease

基　　金：国家自然科学青年基金项目(No.81603453)。

摘　　要：目的基于网络药理学和分子对接技术探讨复方当归注射液治疗缺血性中风(IS)的作用机制。方法在基因数据库(GeneCards)、人类孟德尔遗传数据库(OMIM)、中医药整合药理学研究平台(TCMIP)检索并筛选获得复方当归注射液临床适应证“痛经”“经闭”“跌扑损伤”和“风湿痹痛”相关基因及IS相关基因,通过FunRich软件分析复方当归注射液适应证与IS的临床表型;在Swiss Target Prediction获得复方当归注射液核心成分的靶点,利用FunRich软件和String数据库获得关键靶点;利用Metascape进行基因本体(GO)和京都基因与基因组百科全书(KEGG)富集分析,在Cytoscape中构建“成分-靶点-通路”网络,实现蛋白相互作用可视化。利用AutoDock软件对关键靶点及其化学成分进行分子对接,根据对接结果分析复方当归注射液治疗IS的相关作用机制。结果复方当归注射液适应证与IS临床表现富集在神经功能异常与中枢神经系统异常方面,复方当归注射液治疗IS具有潜在的研究价值。复方当归注射液的6个活性成分共260个潜在靶点,与IS交集靶点共165个。复方当归注射液抗IS可能与信号转导和转录激活因子3(STAT3)、表皮生长因子受体(EGRF)、哺乳动物雷帕霉素靶蛋白(MTOR)、基质金属蛋白酶-9(MMP9)等12个关键靶点有关。与抗凋亡、抗炎和保护血脑屏障等多条通路有关;分子对接结果显示,复方当归注射液活性成分与关键靶点之间具有较高的结合效能。结论复方当归注射液治疗IS可能与抗凋亡、抗炎及保护血脑屏障等作用有关。Objective To explore the mechanism of Compound Angelica Injection in the treatment of ischemic stroke(IS)based on network pharmacology and molecular docking.Methods Gene database(GeneCards),Human Mendelian Genetics database(OMIM),and Chinese Medicine Integrated Pharmacology Research Platform(TCMIP)were searched and screened to obtain Compound Angelica Injection clinical indications"dysmenorrhea""amenorrhea""fall injury"and"rheumatism arthralgia"related genes and IS related genes were searched and screened by Human Gene Database(GeneCards),Online Mendelian Inheritance in Man(OMIM),and Integrative Pharmacology-based Research Platform of Traditional Chinese Medicine(TCMIP)databases.Compound Angelica Injection indications and clinical phenotypes of IS were analyzed by FunRich software.The targets of Compound Angelica Injection core components were obtained by Swiss Target Prediction,and the key targets were obtained by FunRich software and String database.The enrichment analysis of Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)was carried out by Metascape,and the"component-target-pathway"network was constructed by Cytoscape to visualize protein interactions.Molecular docking for key targets and their chemical components were conducted by AutoDock software,and the related mechanism of Compound Angelica Injection treatment in the treatment of IS was analyzed according to docking results.Results The indications of Compound Angelica Injection and the clinical manifestations of IS were rich in neurological abnormalities and central nervous system abnormalities.Compound Angelica Injection might possess potential research value in the treatment of IS.There were 260 potential targets in 6 active components of Compound Angelica Injection for and 165 intersecting targets with IS.Compound Angelica Injection for anti-IS might be related to 12 key targets such as signal transduction and transcriptional activator 3(STAT3),epidermal growth factor receptor(EGRF),mammalian target of rapamycin(MTOR),matrix metallop

关 键 词：缺血性中风 复方当归注射液 作用机制 网络药理学 分子对接 

分 类 号：R28[医药卫生—中药学]