基于网络药理学和分子对接技术探究复方血栓通胶囊入血成分抗稳定型心绞痛的作用机制  

Explore Mechanism of Blood Components of Xue Shuan Tong Capsule for Stable Angina Pectorisin Based on Network Pharmacology and Molecular Docking Technology

作　　者：宋崟 张科[1] SONG Yin;ZHANG Ke(Department of Pharmacy,Tianjin Medical University General Hospital,Tianjin 300052,China)

机构地区：[1]天津医科大学总医院药剂科,天津300052

出　　处：《海峡药学》2022年第10期4-9,共6页Strait Pharmaceutical Journal

摘　　要：目的 运用网络药理学方法结合分子对接探索复方血栓通胶囊入血成分抗稳定型心绞痛的作用机制。方法 检索文献获得复方血栓通胶囊的入血成分,应用TCMSP数据库和Pharm Mapper反向预测得到入血成分的作用靶点,检索Gene Cards数据库中稳定型心绞痛(Stable Angina Pectoris,SAP)的靶点,使用Venny 2.1得到入血成分与疾病的共同靶点。使用Cytoscape 3.7.2和STRING数据库绘制“药物-药材-入血成分-共同靶点”网络图和共同靶点的蛋白互作网络图(PPI),通过拓扑参数分析获得关键成分和候选靶点,使用DAVID数据库中进行GO分析和KEGG通路分析,通过Auto Dock 1.5.6软件对关键成分和关键靶点进行分子对接。结果 共收集得到复方血栓通胶囊入血成分11个,检索数据库和反向预测得到入血成分靶点303个,从Gene Cards数据库得到治疗稳定型心绞痛的靶点3324个,共同靶点194个。通过“药物-药材-入血成分-共同靶点”网络图和PPI网络图拓扑分析,结合文献确定11个入血成分和6个关键蛋白作为关键成分和关键靶点。GO分析和KEGG通路分析分别获得50个和18个条目(P <0.01),分子对接结果显示:哈巴俄苷与MMP2、黄芪甲苷与MMP2、黄芪甲苷Ⅱ与STAT1、丹参素和STAT1、原儿茶醛和IL2结合能均小于-5 kcal·mol^(-1);其中哈巴俄苷与MMP2结合能最低,其次为黄芪甲苷与MMP2,表明哈巴俄苷、黄芪甲苷与MMP2结合活性最强。结论 复方血栓通胶囊入血成分可能通过SRC、IGF1、STAT1、IL2、MMP2、MET等靶调控PI3K-Akt信号通路、T细胞受体信号通路、胰岛素信号通路、趋化因子信号通路、粘着斑、Ras信号通路、甲状腺激素信号通路等发挥治疗稳定性心绞痛的作用。OBJECTIVE To explore the mechanism of anti stable angina pectoris effect of absorbed components of XueShuanTong capsule by using network pharmacology and molecular docking methods.METHODS The absorbed components of XueShuanTong capsule were obtained by searching the literature.The targets of absorbed components were obtained by TCMSP database and pharmmapper reverse prediction.The targets of stable angina pectoris( SAP) in genecards database were searched,the common target of absorbed components and diseases were obtained by venny 2.1.The network diagram of “drugs-medicinal materials-absorbed components-common targets”and the protein interaction network diagram( PPI) were drawed by Cytoscape 3.7.2 and string database.The key components and key targets were obtained through topological parameter analysis.GO analysis and KEGG pathway analysis were carried out in David database,and the molecular docking of key components and key targets was carried out through autodock 1.5.6.RESULTS A total of 11 absorbed components of XueShuanTong capsule were collected,303 absorbed component targets were obtained by searching the database and reverse prediction,3324 targets for the treatment of stable angina pectoris and 194 common targets were obtained from genecards database.Through the topological analysis of “drug medicine absorbed components common target”network diagram and PPI network diagram,combined with the literature,11 absorbed components and 6 key proteins were determined as key components and key targets.50 and 18 items were obtained by GO analysis and KEGG pathway analysis respectively( P < 0.01).The molecular docking results showed that the binding energies of habaooside and MMP2,astragaloside IV and MMP2,astragaloside Ⅱ and STAT1,Danshensu and STAT1,protocatechuic aldehyde and IL2 were less than-5 kcal· mol^(-1);The binding activity between astragaloside and MMP2 was the lowest,followed by Halperin and MMP2.CONCLUSION The absorbed components of XueShuanTong capsule may play a role in the treatment of st

关 键 词：复方血栓通胶囊 入血成分 稳定型心绞痛 网络药理学 分子对接 

分 类 号：R965[医药卫生—药理学]