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SwissTargetPredic-tion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PI3 K-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.
Abstract
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 in-formation of Le Pulse particles was collected through TCMSP,ETCMand other databases and literature search;Active ingredient tar-gets 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 annota-tion and enrichment analysis;Cytoscape software was used to construct a target network of active ingredient-angina pectoris for coro-nary 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 vari-ous 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 ag-gregation.
基金项目
四川省科技厅科技成果转移转化示范项目(2022ZHCG0094)
维普
万方数据