基于网络药理学和分子对接探讨益冠灵胶囊治疗冠心病的作用机制  

The mechanism of the Yiguanling capsules in treating coronary heart disease based on network pharmacology and molecular docking

作　　者：李洪侠 樊佳新 刘秀红 高莹[2] LI Hongxia

机构地区：[1]辽宁中医药大学,辽宁沈阳110167 [2]沈阳市第二中医医院,辽宁沈阳110100

出　　处：《中医临床研究》2022年第32期14-20,共7页Clinical Journal Of Chinese Medicine

摘　　要：目的:基于网络药理学和分子对接技术探讨益冠灵胶囊治疗冠状动脉粥样硬化性心脏病(简称冠心病)的作用机制。方法:在中药系统药理学数据库与分析平台(TCMSP)中获取益冠灵胶囊的活性成分和靶标基因;在Genecards、TTD、Pharmgkb、DrugBank、Disgenet数据库收集冠心病靶点信息;取药物和疾病交集靶点导入STRING数据库;用R语言进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)富集分析;运用Sybyl软件做分子对接。结果:获得益冠灵胶囊的活性成分85种,作用靶点1333种,疾病靶点7666个;得到186条通路作用于冠心病,主要通过白细胞介素-17信号通路、丝裂原活化蛋白激酶(Mitogen Activated Protein Kinase,MAPK)信号通路、磷脂酰肌醇-3-激酶(Phosphatidylinositol 3-kinase,PI3K)-丝氨酸/苏氨酸蛋白激酶(Akt Serine/Threonine Kinase,AKT)信号通路等通路;将关键活性成分与核心蛋白做分子对接,验证了构象稳定,有较好的结合能力。结论:益冠灵胶囊可能通过上述通路作用于JUN原癌基因(JUN)、AKT1等关键靶基因抑制炎性因子、减少脂质堆积,避免动脉粥样硬化的发生,从而具有治疗冠心病的潜在作用。Objective:To explore the mechanism of the Yiguanling capsules(益冠灵胶囊)in the treatment of coronary heart disease based on network pharmacology and molecular docking technology.Methods:The main active ingredients and target of the Yiguanling capsules were collected by TCMSP database;and the target information of coronary heart disease was imported into STRING database.R language was used to perform GO and KEGG analysis;Sybyl software was used for molecular docking.Results:A total of 85 chemical components and 1333 targets were obtained,7666 disease targets were obtained.Coronary heart disease is mainly affected by 186 pathways,including interleukin-17 signaling pathway,MAPK signaling pathway,PI3K-Akt signaling pathway.The conformation stability and good binding ability were verified by molecular docking between the key active ingredients and the core protein.Conclusion:The Yiguanling capsules show a potential therapeutic effect on coronary heart disease through the action process of“multi-component,multi-target and multi-pathway”.

关 键 词：益冠灵胶囊 冠状动脉粥样硬化性心脏病 网络药理学 

分 类 号：R256.2[医药卫生—中医内科学]