基于网络药理学的乐脉颗粒治疗脑梗死与冠心病的核心活性成分发现与作用机制研究  

Discovery of Core Active Components and Mechanisms of Action of Lemai Keli in Treatment of Cerebral Infarction and Coronary Heart Disease Based on Network Pharmacology

作　　者：曾治铭 毛洁[2] 吴红飞 陈璐[1] 王光志[1] Zeng Zhiming;Mao Jie;Wu Hongfei;Chen Lu;Wang Guangzhi(School of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu,611137,China;Sichuan Chuanda Huaxi Pharmaceutical Co.,Ltd,Chengdu,610041,China)

机构地区：[1]成都中医药大学药学院,四川成都611137 [2]四川川大华西药业股份有限公司,四川成都610041

出　　处：《成都中医药大学学报》2025年第2期17-22,共6页Journal of Chengdu University of Traditional Chinese Medicine

基　　金：四川省科技厅科技成果转移转化示范项目(2022ZHCG0094)。

摘　　要：目的:基于网络药理学和分子对接技术分析乐脉颗粒治疗脑梗死与冠心病的核心作用靶点,预测其活性成分并阐明作用机制。方法:利用TCMSP、ETCM等数据库和文献检索收集乐脉颗粒化学成分信息;在SwissTargetPrediction、GeneCards等数据库收集成分及疾病靶点;利用DAVID数据库对交集靶点进行GO和KEGG通路富集分析;使用Cytoscape软件构建相关网络图,筛选活性成分及核心靶点进行分子对接验证。结果:PPI网络显示,TNF、IL-6、TP53、VEGFA、PTGS2等靶点可能是乐脉颗粒治疗脑梗死和冠心病的关键靶点。构建“成分-核心靶点-通路”网络,发现木犀草素、羟基红花黄色素A、芍药苷、山柰酚、丹参酮ⅡA、异鼠李素、肉豆蔻酮等7个成分度值最大。分子对接结果显示,这7个成分与核心蛋白靶点均可自发结合。结论:乐脉颗粒治疗脑梗死、冠心病具有多成分、多靶点、多通路的特点,推测木犀草素、羟基红花黄色素A、芍药苷、山柰酚、丹参酮ⅡA、异鼠李素、肉豆蔻酮等成分是乐脉颗粒发挥临床功效的核心活性成分。这些成分通过调控IL-6、TNF、TP53、PTGS2、VEGFA等关键靶点发挥作用。Objective:Analysis of core therapeutic targets for cerebral infarction and coronary heart disease treatment with Lemai Keli utilizing network pharmacology and molecular docking techniques to predict its active components and elucidate the mechanism of action.Methods:Employing databases and literature searches from sources such as the TCMSP and ETCM to gather chemical composition data of Lemai Keli;collecting component and disease target information from databases like SwissTargetPrediction and GeneCards;utilizing the DAVID database for GO and KEGG pathway enrichment analysis on intersecting targets;constructing related network graphs using Cytoscape software to filter active components and core targets for molecular docking validation.Results:The Protein-Protein Interaction(PPI)network suggests that pivotal targets such as TNF,IL-6,TP53,VEGFA,and PTGS2 may be integral to the therapeutic action of Lemai Keli in treating cerebral infarction and coronary heart disease.By constructing the“component-core target-pathway”network,it is inferred that active constituents such as luteolin,hydroxysafflor yellow A,paeoniflorin,kaempferol,tanshinone IIA,isorhamnetin and myricetin could be the crucial active ingredients in Lemai Keli.Molecular docking results indicate spontaneous binding between these seven components and the core protein targets.Conclusion:The treatment of cerebral infarction and coronary heart disease with Lemai Keli is characterized by a multifaceted approach involving multiple components,multiple targets,and multiple pathways.It is postulated that components such as luteolin,hydroxysafflor yellow A,paeoniflorin,kaempferol,tanshinone IIA,isorhamnetin and myricetin represent the core active constituents contributing to the clinical efficacy of Lemai Keli.These components exert their effects by modulating key targets such as IL-6,TNF,TP53,PTGS2,and VEGFA.

关 键 词：乐脉颗粒 脑梗死 冠心病 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学] R541.4[医药卫生—中医学]