基于网络药理学和分子对接预测小柴胡汤治疗糖尿病的机制

Preliminary Study on the Mechanism of Xiao Chaihu Decoction for Diabetes Melitus 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小柴胡汤防治糖尿病(Diabetes Mellitus, DM)的作用靶点和信号通路,分析可能的作用机制。方法 通过中药系统网络药理学分析平台(TCMSP)采集小柴胡汤的活性成分及作用靶标;从DisGeNET和GeneCards数据库中搜索DM的靶标,取交集绘制韦恩图;利用String数据库进行基因转换和网络互作分析;用Cytoscape 3.6.0构建网络图;运用分子对接技术对预测的结果进行佐证;通过Metascape数据库进行GO和KEGG分析。结果 共筛选出小柴胡汤197种活性成分,DM相关靶点1010个,核心靶点63个。活性成分和核心靶点有良好的结合能。GO分析得出47个功能条目,KEGG分析得出20条通路。结论 小柴胡汤通过多成分、多靶点,影响流体剪切应力与动脉粥样硬化、DM并发症中的AGE-RAGE、PI3K-Akt等信号通路,减轻炎性反应、氧化损伤,减少细胞凋亡,改善细胞代谢,调节葡萄糖代谢。

Objective To predict the possible targets and signaling pathways of Xiao Chaihu Decoction in the prevention and treatment of diabetes(DM)using computer network pharmacology and molecular docking technology,and analyze the possible mechanism.Methods The components and target genes of Xiaochaihu Decoction were collected by TCMSP;The target genes of DM were searched from the database of DisGeNET and GeneCards,the intersection of the two was taken to draw Venny diagram;Using string database for gene transformation and network interaction analysis;Construct the network diagram with Cytoscape3.6.O;The predicted results were supported by molecular docking technology;Go and KECG analysis were performed through Metascape database.Results 197 components of Xiaochaihu Decoction were screened,1010 DM related targets,63 core targets were predicted.Molecular docking showed that the active ingredient had good binding energy with the core target.Go analysis yielded 47 functional items and KEGG analysis yielded 20 pathways.Conclusion Xiaochaihu Decoction can affect Fluid shear stress and atherosclerosis,ACE-RAGE signaling pathway in diatetic complications and PI3K-Akt signaling pathway by multiple components and multiple targets,reduce inflammatory reaction,oxidative damage,reduce cell apoptosis,improve cell metabolism to regulate glucose metabolic balance.