基于网络药理学及分子对接探讨清热活血方对心肌缺血再灌注损伤的保护作用机制  

Effect of Qingre Huoxue Recipe on Myocardial Ischemia-reperfusion Injury Based on Network Pharmacology and Molecular Docking

作　　者：纪树亮 李睿[1] 孙治中 林莉雯 纪晓栋[2] 吴伟[2] JI Shuliang;LI Rui;SUN Zhizhong;LIN Liwen;JI Xiaodong;WU Wei(Guangzhou University of Chinese Medicine,Guangzhou 510405,Guangdong,China)

机构地区：[1]广州中医药大学第一临床医学院,广州510405 [2]广州中医药大学第一附属医院,广州510405

出　　处：《中西医结合心脑血管病杂志》2022年第19期3531-3537,共7页Chinese Journal of Integrative Medicine on Cardio-Cerebrovascular Disease

基　　金：国家自然科学基金项目(No.82074356);2020年广东省名中医传承工作室建设项目(No.粤中医办函〔2020〕1号);广东省医学科学技术研究基金项目(No.B2021345);广州中医药大学“双一流”与高水平大学学科协同创新团队项目(No.82074356)。

摘　　要：目的通过网络药理学及分子对接方法,探讨清热活血方改善心肌缺血再灌注损伤(MIRI)的潜在作用机制。方法检索BAT-MAN数据库获得清热活血方药物活性成分及药物靶点;检索GeneCards数据库获得MIRI疾病靶点;将药物靶点与疾病靶点取交集,应用STRING数据库进行蛋白-蛋白相互作用(PPI)分析,筛选出核心靶点,进行生物及通路富集分析;最后使用Auto Dock Vina进行分子对接验证。结果获得清热活血方药物活性成分149个,药物靶点1241个,MIRI疾病靶点1753个,共同作用靶点223个,核心靶点77个;生物及通路富集分析涉及炎症、氧化应激、凋亡、自噬等生物途径;靶点与药物活性成分的对接活性可验证网络药理学的预测结果。结论清热活血方可通过多成分、多靶点、多通路的协同机制,发挥保护MIRI的作用。Objective To explore the potential effect of Qingre Huoxue Recipe in improving myocardial ischemia-reperfusion injury(MIRI)by network pharmacology and molecular docking.Methods The active ingredients and drug targets of Qingre Huoxue Recipe were obtained by searching BAT-MAN database.MIRI targets were obtained by searching GeneCards database.The intersection of drug targets and disease targets was selected,and PPI analysis was performed using STRING data to screen out core targets for biological and pathway enrichment analysis.Finally,the molecular docking was verified by Auto Dock Vina.Results There are 149 active ingredients of Qingre Huoxue Recipe,1241 drug targets,1753 MIRI targets,223 common action,and 77 core targets were obtained.Biological and pathway enrichment analysis involved inflammation,oxidative stress,apoptosis,autophagy,and other biological pathways.The docking activity between the target and the active ingredient of the drug could verify the predicted results of network pharmacology.Conclusion Qingre Huoxue Recipe can play some role in protecting MIRI through the synergistic mechanism of multi-components,multi-targets and multi-pathways.

关 键 词：心肌缺血再灌注损伤 清热活血方 分子对接技术 网络药理学 作用机制 

分 类 号：R285[医药卫生—中药学]