【摘要】 目的:挖掘中药治疗2型糖尿病(T2DM)合并非酒精性脂肪性肝病(NAFLD)的核心用药，利用网络药理学和分子对接技术探索和验证“黄芪-丹参-山楂”治疗T2DM合并NAFLD的作用机制。方法:全面检索中药治疗T2DM合并NAFLD的病案报道、临床研究等文献，利用中医传承计算平台分析得出核心药组；通过中药系统药理学数据库与分析平台(TCMSP)、文献查找药物活性成分，借助Pubchem网站、Swiss ADME平台筛选成分，并通过Swiss Target Prediction平台预测活性成分的作用靶点；通过Genecards数据库搜索T2DM、NAFLD的靶点；将疾病和药物靶点取交集后得到疗效相关靶点，并上传至STRING平台，借助Cytoscape软件构建蛋白质相互作用网络并筛选核心靶点；利用DAVID平台对治疗相关靶点进行基因富集分析；使用Auto Dock Tools软件进行分子对接验证网络药理学结论的准确性。结果:“黄芪-丹参-山楂”是针对T2DM合并NAFLD的核心药组，三药的活性成分共50种，核心成分是槲皮素、山奈酚、咖啡酸、亚麻酸、木犀草素等，疗效相关靶点107个，其中核心靶点是AKT1、PTPN1、PIK3R1、PPARG、PPARA等，KEGG和GO分析提示包含了多个脂肪代谢和糖代谢途径，如胰岛素抵抗、活性氧、PPAR通路等。分子对接显示三药核心成分与靶蛋白均能自发结合。结论:“黄芪-丹参-山楂”能够有效治疗T2DM合并NAFLD,作用机制可能是改善、增强组织的胰岛素敏感性、调节脂肪酸氧化过程、减少并发症等。更多还原

【Abstract】 Objective:To explore the core drugs of traditional Chinese medicine in the treatment of type 2 diabetes mellitus(T2DM) complicated with non-alcoholic fatty liver disease(NAFLD),to explore and verify the action of "Hedysarum Multijugum Maxim-Radix Salviae-Crataegi Folium" in the treatment of type 2 diabetes mellitus complicated with non-alcoholic fatty liver disease by using network pharmacology and molecular docking.Methods:Comprehensively searched the medical records and clinical studies of traditional Chinese medicine for the treatment of T2DM combined with NAFLD,and used the traditional Chinese medicine inheritance computing platform to analyze and obtain the core drug group.The active ingredients were searched through the TCM System Pharmacology Database and Analysis Platform(TCMSP) and literature, and the ingredients were screened through Pubchem website and Swiss ADME platform, and the target of active ingredients was predicted through Swiss Target Prediction platform. The Genecard database was used to search the targets of T2DM and NAFLD.The therapeutic-related targets were obtained after the intersection of disease and drug targets, and uploaded to the STRING platform. The protein interaction network was constructed and the core targets were screened by Cytoscape software.The DAVID platform was used to perform gene enrichment analysis of therapeutic targets. Auto Dock Tools software was used for molecular docking to verify the accuracy of network pharmacology conclusions. Results: "Hedysarum Multijugum Maxim-Radix Salviae-Crataegi Folium" is the core drug group for T2DM combined with NAFLD. There are 50 active ingredients in the three drugs. The core ingredients are quercetin,kaempferol,caffeic acid,linolenic acid,luteolin,etc. There are 107 related targets,of which the core targets are AKT1,PTPN1,PIK3R1,PPARG,PPARA,etc. KEGG and GO analysis suggest that there are multiple fat metabolism and glucose metabolism pathways,such as " insulin resistance", " reactive oxygen species", " PPAR pathway" pathway,etc. Molecular docking showed that the core components of the three drugs were free to bind to the target protein,with strong binding force.Conclusion: " Hedysarum Multijugum Maxim-Radix Salviae-Crataegi Folium" can effectively treat T2DM complicated with NAFLD,and the mechanism of action may be to improve and enhance the insulin sensitivity of tissues,regulate fatty acid oxidation process,and reduce complications.更多还原