贞芪扶正胶囊辅助治疗艾滋病作用机制的网络药理学分析及分子对接验证

Network pharmacology analysis and molecular docking verification of the mechanism of Zhenqi Fuzheng Capsule in the adjuvant treatment treatment of AIDS

目的利用网络药理学方法及分子对接技术分析贞芪扶正胶囊辅助治疗艾滋病的分子机制。方法通过TCMSP获取贞芪扶正胶囊组方药物活性成分及作用靶点,通过GeneCards、OMIM及DrugBank数据库获取艾滋病相关靶点;通过STRING 11.5数据库构建交集靶点PPI网络,并采用Cytoscape 3.9.1软件进行网络拓扑分析;采用Metascape数据库对核心靶点进行GO功能和KEGG通路富集分析;运用Cytoscape 3.9.1构建贞芪扶正胶囊成分-靶点-通路网络;利用Autodock Tools软件对核心靶点与活性成分进行分子对接。结果获得贞芪扶正胶囊31个活性成分及180个作用靶点,确定TNF、IL6、AKT1、IL1B、TP53、VEGFA、RELA、EGFR、CASP3为核心靶点。GO功能富集分析获得生物过程1436条、细胞组分53条、分子功能117条。KEGG通路富集分析获得167条通路,与癌症、糖尿病并发症的AGE-RAGE信号通路、IL-17信号通路等密切相关。分子对接结果显示,AKT1、TNF等核心靶点与槲皮素、山柰酚、木犀草素等成分有良好的结合活性。结论贞芪扶正胶囊治疗艾滋病的主要活性成分为槲皮素、山柰酚、木犀草素,可能通过IL-17信号通路辅助治疗艾滋病。

Objective To analyze the molecular mechanism of Zhenqi Fuzheng Capsules in the adjuvant treatment of AIDS by network pharmacology method and molecular docking technology.Methods The active components and targets of Zhenqi Fuzheng Capsules were obtained through TCMSP,and the AIDS-related targets were obtained through GeneCards,OMIM and DrugBank databases.The intersection target PPI network was constructed through STRING 11.5 database,and Cytoscape 3.9.1 software was used for network topology analysis;Metascape database was used for GO function and KEGG pathway enrichment analysis of core targets;Cytoscape 3.9.1 was used to construct Zhenqi Fuzheng Capsules component-target-pathway network;Autodock Tools software was used to carry out molecular docking of core targets and active components.Results Totally 31 active components and 180 targets of Zhenqi Fuzheng Capsules were screened out.TNF,IL6,AKT1,IL1B,TP53,VEGFA,RELA,EGFR and CASP3 were identified as the core targets.GO functional enrichment analysis obtained 1436 biological processes,53 cellular components,and 117 molecular functions.KEGG pathway enrichment analysis obtained 167 pathways,which were related to pathways in cancer,AGE-RAGE signaling pathway in diabetic complications,and IL-17 signaling pathway was closely related.Molecular docking results showed that core targets such as AKT1 and TNF had good binding activity to quercetin,kaempferol,and luteolin.Conclusion The main active components of Zhenqi Fuzheng Capsules in the adjuvant treatment of AIDS are quercetin,kaempferol and luteolin,which may treat AIDS through the IL-17 signaling pathway.