基于分子对接和系统药理学探讨沙棘抗糖尿病的作用机制

目的通过分子对接和中药系统药理学平台探讨沙棘的物质基础及抗糖尿病作用机制。方法类药性评估筛选沙棘活性成分并查找相关靶点;通过OMIM、Genecards数据库搜索糖尿病相关靶点;将有效成分靶点和疾病靶点进行韦恩映射。借助Cytoscape构建药物、成分、靶点、疾病网络图;应用STRING数据库构建蛋白互作网络;筛选前5个核心基因与候选化合物利用Autodock vina做分子对接;利用Bioconductor对核心靶点进行GO和KEGG富集。结果从沙棘中获得33个候选成分,相关靶点蛋白170个;筛选糖尿病相关靶点9310个,韦恩映射得到159个交集基因,蛋白互作网络筛选5个关键靶标JUN、AKT1、MAPK1、RELA、IL-6,涉及AGE-RAGE、Fluid shear stress and atherosclerosis、TNF等通路发挥抗糖尿病作用。结论沙棘具有多成分、多靶点、多途径调节糖尿病的作用特点,为后续实验研究提供理论依据。

Mechanism in Anti-diabetes of Hippophae rhamnoides L. Based on Molecular Docking and Systems Pharmacology

Objective To explore the substance basis and anti-diabetes mechanism of Hippophae rhamnoides L.through molecular docking and traditional Chinese medicine systems pharmacology database and analysis platform.Methods Drug-likeness evaluation is used to search the active ingredients of Hippophae rhamnoides L.and seek corresponding targets.Screening diabetes targets through OMIM and Genecards databases.Make Venn diagram between active compound targets and disease targets.The network of drugs,components,targets and diseases is established by Cytoscape.STRING database is utilized to obtain a network of protein interaction.Molecular docking is between the top five core genes screened and candidate compounds using Autodock vina.GO function and KEGG pathway enrichment are performed on the core targets by Bioconductor.Results 33 candidate components of Hippophae rhamnoides L.and 170 corresponding protein targets are obtained.Screening 9310 diabetes targets.Then Venn diagramm and 159 intersection genes received.Screened five key targets JUN,AKT1,MAPK1,RELA,IL-6 through protein interaction network,involving AGERAGE,fluid shear stress and atherosclerosis,TNF signaling pathways to play an anti-diabetes effect.Conclusion Hippophae rhamnoides L.can play a role in the regulation of diabetes via multi-component,multi-target and multi-channel,which provided theoretical basis for subsequent experimental research.