基于网络药理学与分子对接技术探讨益气解毒通络方治疗肝硬化的潜在机制

The potential mechanism of Yiqi Jiedu Tongluo Decoction in the treatment of liver cirrhosis based on network pharmacology and molecular docking technology

目的基于网络药理学方法及分子对接技术探讨益气解毒通络方(YQJDTLF)治疗肝硬化的作用靶点及信号通路,预测其潜在作用机制。方法基于TCMSP数据库提取YQJDTLF的有效活性成分及作用靶点,通过Drugbank、OMIM、TTD、DisGeNET获取肝硬化治疗靶点,筛选共同靶点;使用Cytoscape软件构建“药物有效活性成分-疾病靶点”可视化调控网络图,利用STRING数据库构建蛋白互作网络图(PPI),然后运用Cytoscape对PPI进行核心蛋白的筛选;最后,通过Metascape对核心靶点进行基因本体(GO)功能富集分析和KEGG通路富集分析,最后完成分子对接。结果共获得93个有效活性成分,135个共同靶点;主要活性化合物包括槲皮素、黄芩素、豆甾醇等;KEGG通路富集分析得出135条通路,涉及癌症信号通路(pathways in cancer)等通路;通过分子对接发现关键中药成分与关键靶点之间的结合活性良好。结论YQJDTLF具有多成分、多靶点、多通路的作用特点,可通过调节相关通路与靶点起到治疗肝硬化的作用。

Objective To investigate the targets and related pathways of Yiqi Jiedu Tongluo Formula(YQJDTLF)in the treatment of liver cirrhosis based on network pharmacology and molecular docking technology,so as to predict its potential mechanism.Methods Based on the TCMSP database,the effective active ingredients and action targets of YQJDTLF were extracted,and the therapeutic targets of liver cirrhosis were obtained through Drugbank,OMIM,TTD and DisGeNET;the common targets were screened.We constructed a visualization regulatory network diagram of“drug active components-disease targets”with Cytoscape and a protein interaction network diagram(PPI)with the STRING database.Then we screened the core proteins of PPIs with Cytoscape.Finally,we made Gene Ontology(GO)function enrichment analysis and KEGG pathway enrichment analysis of the core targets by using Metascape.Finally the molecular docking was completed.Results A total of 93 active ingredients and 135 common targets were obtained.The main active compounds included quercetin,baicalein,and stigmasterol.KEGG pathway enrichment analysis revealed 135 pathways involved in cancer signaling pathways(pathways in cancer)and other pathways.Through molecular docking,it was found that the binding activity between key traditional Chinese medicine components and the key targets was good.Conclusion YQJDTLF has the characteristics of being multi-component,multi-target and multi-pathway,and can play a role in the treatment of liver cirrhosis by regulating related pathways and targets.