基于网络药理学和分子对接技术探讨三黄糖肾康治疗2型糖尿病的分子作用机制  

Explore the molecular mechanism of Sanhuangtangshenkang in treatment of type 2 diabetes mellitus based on network pharmacology and molecular docking technology

作　　者：刘北 奚悦 LIU Bei;XI Yue(Liaoning University of Traditional Chinese Medicine,Shenyang 110847,China;The Third Affiliated Hospital of Jinzhou Medicine University,Jinzhou 121001,China)

机构地区：[1]辽宁中医药大学,辽宁沈阳110847 [2]锦州医科大学附属第三医院,辽宁锦州121001

出　　处：《现代药物与临床》2022年第8期1702-1709,共8页Drugs & Clinic

摘　　要：目的基于网络药理学和分子对接技术探讨三黄糖肾康治疗2型糖尿病(T2DM)的分子作用机制。方法利用TCMSP、SymMap、TCMID和TCM Databases@Taiwan数据库采集三黄糖肾康的有效成分,通过检索文献来补充水蛭的有效成分,在上述数据库及Swiss Target Prediction数据平台获取对应的靶点。借助GeneCards、OMIM、TTD数据库获取T2DM相关靶点。将药物–疾病共同靶点利用String 11.5和Cytoscape 3.9.0构建蛋白互作网络(PPI)图,筛选出核心靶点,通过DAVID数据库进行基因本体(GO)和京都基因与基因组百科全书(KEGG)分析。利用Autodock tools 1.5.7将PPI网络图前3位靶点和对应的有效成分进行分子对接。结果三黄糖肾康治疗T2DM的有效成分有63个,159个潜在靶点,通过筛选得到STAT3、INS、AKT1等54个核心靶点,槲皮素、小檗碱、木犀草素、大黄酸等58个关键成分。核心靶点主要涉及HIF-1信号通路、PI3K-Akt信号通路、TNF信号通路等115条通路。STAT3与大黄酸、AKT1与槲皮素和木犀草素、INS与小檗碱分子对接良好。结论三黄糖肾康可通过多个靶点、多条通路对2型糖尿病发挥调控作用。Objective To explore the molecular mechanism of Sanhuangtangshenkang in the treatment of type 2 diabetes mellitus based on network pharmacology and molecular docking technology.Methods The active components of Sanhuangtangshenkang were collected from TCMSP,SymMap,TCMID and TCM Databases@Taiwan databases,and the active components of Leech were supplemented by literature retrieval.The corresponding targets were obtained from the above databases and the Swiss Target Prediction data platform.GeneCards,OMIM,and TTD databases were used to obtain T2DM related targets.PPI map was constructed using String 11.5 and Cytoscape 3.9.0 for drug-disease co-targets,and core targets were screened out for GO and KEGG analysis through DAVID database.Using Autodock Tools1.5.7,the top three targets in PPI network diagram and corresponding active components were docked.Results There were 63 active components and 159 potential targets of Sanhuangtangshenkang in treatment of T2DM,including 54 core targets such as STAT3,INS,and AKT1,and 58 key components such as quercetin,berberine,luteolin,and rhein.The core targets mainly involve 115 pathways including HIF-1 signaling pathway,PI3K-Akt signaling pathway,and TNF signaling pathway.STAT3 with rhein,AKT1 with quercetin and luteolin,respectively,and INS with berberine were well docked.Conclusion Sanhuangtangshenkang can regulate type 2 diabetes through multiple targets and pathways.

关 键 词：三黄糖肾康 2型糖尿病 网络药理学 分子对接 木犀草素 小檗碱 

分 类 号：R977[医药卫生—药品]