基于网络药理学与分子对接技术探讨降糖消渴颗粒治疗糖尿病作用机制

Discussion on the mechanism of Jiangtang Xiaoke Granules for diabetes mellitus based on network pharmacology and molecular docking

目的运用网络药理学和分子对接技术预测降糖消渴颗粒治疗糖尿病的作用靶点和信号通路,分析可能的作用机制。方法通过ETCM数据库筛选降糖消渴颗粒的活性成分及作用靶点;检索DisGeNET、GeneCards数据库获得糖尿病靶点,绘制韦恩图取交集靶点;利用STRING数据库进行基因转换和网络相互作用分析;采用Cytoscape 3.6.0构建PPI网络;运用分子对接技术进行验证;通过Metascape数据库进行GO功能和KEGG通路富集分析。结果共筛选出降糖消渴颗粒128个活性成分,对应靶点607个。糖尿病相关靶点1240个,核心靶点53个。分子对接提示,活性成分和核心靶点有良好的结合能力。GO功能分析得出46个功能条目,KEGG分析得出15条通路。结论降糖消渴颗粒通过多成分、多靶点参与多种生物过程,包括影响脂质代谢和动脉粥样硬化、AD、AMPK信号通路、Apelin信号通路、胰高血糖素信号通路,调节葡萄糖稳态。

Objective To predict the possible targets and signaling pathways of Jiangtang Xiaoke Granules in the treatment of diabetes mellitus(DM)using computer network pharmacology and molecular docking technology.Methods The active components and targets of Jiangtang Xiaoke Granules were collected by ETCM;the targets of DM were searched from the databases of DisGeNET and GeneCards,and the intersections of the two were taken to draw a Venny diagram;String database was used for gene transformation and network interaction analysis;the network diagram was constructed with Cytoscape3.6.0;the predicted results were supported by molecular docking technology;GO and KEGG analysis was performed through Metascape database.Results A total of 128 active components of Jiangtang Xiaoke Granules were screened,with 607 corresponding targets,1240 DM related targets,and 53 core targets.Molecular docking showed that the active components had good binding energy with the core targets.GO analysis yielded 46 functional items and KEGG analysis yielded 15 pathways.Conclusion Jiangtang Xiaoke Granules regulate glucose homeostasis by participating in a variety of biological processes through multiple components,and multiple targets,including affecting lipids and atherosclerosis,Alzheimer disease,AMPK signaling pathway,Apelin signaling pathway,and glucagon signaling pathway.