基于网络药理学与分子对接研究中药乐脉颗粒治疗冠心病心绞痛的活性物质及作用机制  

Active Ingredients and Mechanism of Lemai Granules in Treatment of Angina Pectoris in Coronary Heart Disease Based on Network Pharmacology and Molecular Docking Technology

作　　者：汪明君 毛洁[2] 王伟[1] 陈璐[1] 王光志[1] Wang Mingjun;Mao Jie;Wang Wei;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]四川大学华西药业有限公司,四川成都610041

出　　处：《成都中医药大学学报》2024年第2期29-38,共10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:基于网络药理学及分子对接技术探究乐脉颗粒治疗冠心病心绞痛的物质基础及作用机制。方法:通过TCMSP、ETCM等数据库及文献检索收集乐脉颗粒的化学成分信息;利用SwissTargetPrediction数据库收集活性成分靶点;疾病靶点通过GeneCards、DisGeNET等数据库收集;使用Venny获得交集靶点并绘制韦恩图;运用DAVID数据库进行生物功能注释与富集分析;使用Cytoscape软件构建乐脉颗粒活性成分-冠心病心绞痛靶标网络并进行网络拓扑学分析;通过AutoDock进行分子对接验证。结果:乐脉颗粒7味中药共有176个化学成分及975个靶点,冠心病心绞痛共有234个靶点,疾病与成分共有靶点65个;网络药理学技术分析得到乐脉颗粒通过丹酚酸A、芍药内酯苷、丹参新醌D、亚油酸、拟丹参醛、槲皮素和芍药苷等主要活性成分,参与PI3K-Akt信号通路、HIF-1信号通路、TNF信号通路和钙信号通路等多种信号通路,作用于IL-6、MMP-9、TNF、ICAM-1等关键靶点来影响炎症反应、缺氧反应和血栓形成等病理过程。分子对接结果显示主要成分与核心靶点之间结合情况好。结论:乐脉颗粒治疗冠心病心绞痛具有多成分、多靶点、多通路的特点,其作用机制主要与降低炎症反应,抑制血小板聚集等有关。Objective:Based on network pharmacology and molecular docking technology,the material basis and mechanism of action of Lemai granules in the treatment of angina pectoris in coronary heart disease were explored.Methods:The chemical composition information of Le Pulse particles was collected through TCMSP,ETCM and other databases and literature search;Active ingredient targets were collected using the SwissTargetPrediction database;Disease targets are collected through databases such as GeneCards and DisGeNet;Use Venny to obtain intersection targets and draw Wayne diagrams;The DAVID database was used for biofunction annotation and enrichment analysis;Cytoscape software was used to construct a target network of active ingredient-angina pectoris for coronary heart disease and perform network topological analysis;Molecular docking verification via AutoDock.Results:There are 176 chemical components and 975 targets in 7 medicinal herb of Lemai granules,234 targets in angina pectoris in coronary heart disease,and 65 targets in diseases and components;Network pharmacology technology analyzed the main active ingredients of Lemai granules by salvianolic acid A,Albiflorin,Danshenxinkun D,Linoleic Acid,Tanshinaldehyde,Quercetin and Peoniflorin,it participates in various signaling pathways such as PI3K-Akt signaling pathway,HIF-1 signaling pathway,TNF signaling pathway and calcium signaling pathway,it acts on key targets such as IL-6,MMP-9,TNF and ICAM-1 to affect pathological processes such as inflammatory response,hypoxia response and thrombosis,The molecular docking results showed that the binding between the main components and the core target was good.Conclusion:The treatment of angina pectoris in coronary heart disease has the characteristics of multi-component,multi-target and multi-pathway,its mechanism of action is mainly related to reducing inflammatory response and inhibiting platelet aggregation.

关 键 词：乐脉颗粒 冠心病 心绞痛 网络药理学 分子对接 作用机制 

分 类 号：R285[医药卫生—中药学] R541.4[医药卫生—中医学]