基于网络药理学和分子对接探究桃红四物汤治疗心绞痛的作用机制  

Study on the mechanism of the Taohong Siwu decoction on angina pectoris based on network pharmacology and molecular docking validation

作　　者：张舸 姚淮芳[2] ZHANG Ge

机构地区：[1]安徽中医药大学研究生院,安徽合肥230038 [2]安徽中医药大学第一附属医院,安徽合肥230031

出　　处：《中医临床研究》2022年第23期1-7,共7页Clinical Journal Of Chinese Medicine

基　　金：安徽省卫生健康软科学研究项目(2020WR03014)。

摘　　要：目的:研究采用网络药理学方法探讨桃红四物汤治疗心绞痛的作用机制,并通过分子对接技术进行验证。方法:从中药系统药理学数据库与分析平台(TCMSP)和UniProt平台中收集组方的活性化合物和靶标。利用GeneCards和CTD数据库获得与人类相关的心绞痛疾病靶点。以药物与疾病的交集靶点作为治疗靶点。通过String在线平台构建蛋白质-蛋白质相互作用网络。运用Cytoscape 3.7.2软件筛选出治疗的核心基因并进行富集分析及结果可视化。最后,采用CB-Dock网站完成分子对接验证。结果:共筛选出75个桃红四物汤生物活性化合物,237个药物靶点,3525个心绞痛疾病靶点,185个治疗靶点。对蛋白质-蛋白质相互作用网络进行拓扑分析,得到18个核心基因。富集分析结果提示桃红四物汤可能通过影响多生物过程、细胞组分及分子功能参与调节心血管、血流相关通路、内分泌相关通路及炎症相关通路等在心绞痛的治疗中发挥作用。通过筛选得到5个中心基因和10个主要活性成分并进行分子对接。结果表明,筛选得到的生物活性化合物与核心基因具有很强的结合能力。结论:桃红四物汤具有多组分、多靶点、多途径的复杂机制。本研究为进一步拓展桃红四物汤的临床应用奠定了理论基础。Objective:This study used a network pharmacology approach to elucidate the molecular mechanism of the Taohong Siwu decoction(桃红四物汤)for the treatment of angina pectoris(AP),and verified by molecular docking technology.Methods:In TCMSP and UniProt databases,the bioactive compounds and herbs targets of the Taohong Siwu decoction were collected.Disease targets of AP in humans were obtained by GeneCards and CTD databases.The therapeutic targets were obtained by taking the intersection targets of the Taohong Siwu decoction and AP.The protein-protein interaction network was constructed via String database.the core genes were screened by Cytoscape 3.7.2 software,then the enrichment analysis and visualization were performed.Finally,the molecular docking was verified by CB-Dock.Results:A total of 75 bioactive compounds of the Taohong Siwu decoction,237 targets of herbs,3525 AP targets,and 185 crossover genes were screened.Topological analysis of the PPI network yielded 18 hub genes.The enrichment analysis results suggested that the Taohong Siwu decoction might play a role in the treatment of AP by affecting multiple biological processes,cellular components and molecular functions to participate in the regulation of cardiovascular,blood flow-related pathways,endocrine-related pathways and inflammation-related pathways.Five hub genes and 10 active ingredients were screened and molecularly docked.The results showed that the bioactive compounds obtained from the screening were strongly bound to the hub genes.Conclusion:The Taohong Siwu decoction has a complex mechanism of multi-component,multi-target,and multi-pathway.This study lays the theoretical foundation for further clinical applications of the Taohong Siwu decoction.

关 键 词：桃红四物汤 心绞痛 网络药理学 分子对接 

分 类 号：R541.4[医药卫生—心血管疾病]