基于网络药理学与分子对接探析半夏泻心汤治疗肾结石的分子机制

Molecular mechanism of Banxia Xiexintang Formula for Treating Nephrolith Based on Network Pharmacology and Molecular Docking

目的 探讨半夏泻心汤治疗肾结石的网络药理学机制。方法 利用TCMSP、GeneCards等数据库,获取半夏泻心汤活性成分与治疗肾结石的交集靶点;使用Metascape对交集靶点进行GO富集分析与KEGG通路富集分析;运用STRING数据库构建交集靶点的蛋白互作网络图;运用Cytoscape软件构建半夏泻心汤治疗肾结石的药物-成分-靶点-疾病网络拓扑图,并进行分析;将半夏泻心汤治疗肾结石的核心成分与核心靶点进行分子对接验证。结果 半夏泻心汤有效成分具有144个治疗肾结石靶点,槲皮素拥有较多治疗靶点,诱导型环加氧酶是主要治疗靶点。治疗靶点富集于98个细胞组分、1861个生物过程,163个分子功能以及200个KEGG通路。分子对接结果显示各核心成分与核心靶点均具有良好的结合力。结论 半夏泻心汤中的槲皮素、山柰酚、汉黄芩素等核心成分可能通过作用于PTGS2、HSP90AA1、AR等核心靶点发挥治疗肾结石的作用。

Objective To explore the mechanism of Banxia Xiexintang treating Nephrolith disease based on network pharmacology.Methods Using TCMSP,GeneCards and other databases,the active ingredients of Banxia Xiexintang and the key targets for the treatment of nephrolith were obtained.Metascape was used for GO enrichment analysis and KEGG pathway enrichment analysis of key targets.STRING database was used to construct the protein interaction network diagram of key targets.Cytoscape software was used to construct and analyze the drug-component-target-disease network topology of Banxia Xiexintang for treating nephrolith.The molecular docking verification of the core components and core targets of Banxia Xiexintang in the treatment of nephrolith was carried out.Results Banxia Xiexintang has 144 therapeutic targets for nephrolith,quercetin has more therapeutic targets,inducible cyclooxygenase is the main therapeutic target.Therapeutic targets are enriched in 98 cellular components,1861 biological processes,163 molecular functions,and 200 KEGG pathways.The molecular docking results showed that all the core components had good binding ability with the core target.Conclusion The active ingredients in Banxia Xiexintang,such as quercetin,kaempferol and wogonin,may play a role in the treatment of nephrolith by acting on PTGS2,HSP90AA1 and AR.