基于网络药理学和分子对接探讨蛹虫草对糖尿病作用机制研究

Action mechanism of Cordyceps militaris in the treatment of diabetes based on network pharmacology and molecular docking

目的:以网络药理学和分子对接分析的方法,系统研究蛹虫草在治疗糖尿病中的机制,为开发治疗糖尿病的新药提供理论依据。方法:采用TCMSP数据库对蛹虫草的活性成分和治疗靶点进行预测和筛选。Cytoscape3.9.0绘制了活性组分和靶标网络,STRING数据库分析了蛋白-蛋白相互作用(PPI),利用DAVID数据库对交叉靶标进行了GO生物富集及KEGG富集分析。分子对接研究由SYBYL-X 2.0软件进行验证完成。结果:得到蛹虫草的活性成分有120个,取交集基因得到96个,蛋白互作分析发现IL6、TNF和TP53治疗糖尿病的作用,KEGG富集结果发现,蛹虫草治疗糖尿病主要通过Pathways in cancer、TNF signaling pathway、HIF-1 signaling pathway、African trypanosomiasis等信号通路进行调控。分子对接结果表明,蛹虫草中的活性成分Kushenol, t、Leachianone, g、Cis-Dihydroquercetin等成分与IL6、TNF和TP53具有较好的结合能力。结论:蛹虫草的活性成分Kushenol, t、Leachianone, g、Cis-Dihydroquercetin等调控Pathways in cancer、TNF signaling pathway等信号通路上的IL6、TNF和TP53等基因发挥治疗糖尿病作用。

To systematically study the action mechanism of Cordyceps militaris in the treatment of diabetes by network pharmacology and molecular docking, TCMSP and PubMed databases were adopted for the prediction and screening of active components of Cordyceps militaris and therapeutic targets of diabetes.Cytoscape 3.9.0 was used to map the active component and target network, STRING database was used to analyze the protein-protein interactions(PPI),and DAVID database was used for GO bioenrichment and KEGG enrichment of cross targets.Molecular docking was completed by SYBYL-X 2.0 software for validation.120 active components of Cordyceps militaris and 96 cross-targeted genes were obtained.Protein interaction analysis revealed the effect of IL6,TNF and TP53 in the treatment of diabetes.KEGG enrichment results revealed that Cordyceps militaris treated diabetes mainly through pathways in cancer, TNF signaling pathway, HIF-1 signaling pathway, African trypanosomiasis and other signaling pathways.Molecular docking results showed that the active components Kushenol, t,Leachianone, g and Cis-Dihydroquercetin in Cordyceps militaris had strong affinity with IL6,TNF and TP53.In conclusion, the active components Kushenol, t,Leachianone, g,and Cis-Dihydroquercetin in Cordyceps militaris regulate the genes IL6,TNF,and TP53 on signaling pathways such as pathways in cancer and TNF signaling pathway to play a therapeutic role in the treatment of diabetes.