基于网络药理学和分子对接技术探讨和血通脉颗粒治疗冠心病的疗效机制  

Therapeutic Mechanism of Hexue Tongmai Granule(和血通脉颗粒)in Treatment of Coronary Heart Disease Based on Network Pharmacology and Molecular Docking Technology

作　　者：徐宁阳[1] 王群[1] 刘悦[1] 颜丙丽 戴梦竹 张哲[1] 杨关林[2] XU Ningyang;WANG Qun;LIU Yue;YAN Bingli;DAI Mengzhu;ZHANG Zhe;YANG Guanlin(Liaoning University of Traditional Chinese Medicine,Shenyang 110847,Liaoning,China;Key Laboratory of the Theory and Application of Zang-xiang,Innovation Engineering Technology Center of Traditional Chinese Medicine,Liaoning Univeristy of Traditional Chinese Medicine,Shenyang 110847,Liaoning,China)

机构地区：[1]辽宁中医药大学,辽宁沈阳110847 [2]辽宁中医药大学中医药创新工程技术中心脏象理论及应用教育部重点实验室,辽宁沈阳110032

出　　处：《辽宁中医杂志》2022年第8期157-161,I0002,I0003,共7页Liaoning Journal of Traditional Chinese Medicine

基　　金：国家重点基础研究发展计划(“973”项目)(2013CB531704);国家中医药管理局中医药行业科研专项项目(200807061)。

摘　　要：目的旨在探讨和血通脉颗粒治疗冠心病的分子生物学机制。方法搜索TCMSP、BATMAN-TCM系统数据库,对和血通脉颗粒的有效成分及靶点进行筛选,在Genecards、OMIM数据库中检索冠心病相关基因,通过Draw Venny Diagram在线程序,采用Cytoscape 3.7.1软件,绘制和血通脉颗粒-冠心病-靶基因网络图,在String网站构建其相应的蛋白质相互作用网络图,通过R3.6.0软件进行基因GO功能和KEGG通路富集分析,最后通过分子对接进行验证。结果筛选出和血通脉颗粒有效成分为135个,关键治疗基因89个,有效的疗效机制可能与cAMP信号通路、C型凝集素受体信号通路、神经活性配体-受体相互作用等20个通路相关,分子对接显示主要有效成分槲皮素,山柰酚,柚皮素,β-谷甾醇可以与重要基因PPARG、NOS2、ESR2,ESR1较好结合。结论和血通脉颗粒在治疗冠心病可能具备多成分、多靶点、多通路的特点,为进一步研究该方治疗冠心病的物质基础及分子机制提供理论基础。Objective To explore the molecular biological mechanism of Hexue Tongmai Granule(和血通脉颗粒)in the treatment of coronary heart disease.Methods TCMSP and BATMAN-TCM databases were searched to screen the effective components and targets of Hexue Tongmai Granule.Coronary heart disease related genes were searched in Genecards and OMIM databases.The network diagram of Hexue Tongmai Granule-coronary heart disease-target gene was drawn by using Draw Venny Diagram online program and Cytoscape 3.7.1 software,and the corresponding protein interaction network diagram was constructed on string website.The gene GO function and KEGG pathway enrichment were analyzed by R3.6.0 software,and finally verified by molecular docking.Results The results showed that 135 effective components and 89 key therapeutic genes were screened out.The effective therapeutic mechanism may be related to 20 pathways including cAMP signaling pathway,C-type lectin receptor signaling pathway and neuroactive ligand receptor interaction.Molecular docking showed that quercetin,kaempferol,naringenin and β-sitosterol could well bind to PPARG,NOS2,ESR2 and ESR1.Conclusion Hexue Tongmai Granule may have the characteristics of multi-component,multi-target and multi-channel in the treatment of coronary heart disease,which provides a theoretical basis for the further study of the material basis and molecular mechanism of Hexue Tongmai Granule in the treatment of coronary heart disease.

关 键 词：和血通脉颗粒 冠心病 网络药理学 分子对接 

分 类 号：R541.4[医药卫生—心血管疾病]