交泰丸治疗糖尿病脑病作用机制探讨OA
Study on the Mechanism of Action of Jiaotai Pills in Treating Diabetic Encephalopathy based on Network Pharmacology and Molecular Docking
目的:运用网络药理学方法及分子对接技术研究交泰丸(黄连、肉桂)治疗糖尿病脑病的作用机制.方法:通过TCMSP数据库及BATMAN-TCM数据库检索交泰丸的活性成分,使用PubChem和Swiss TargetPrediction数据库进行交泰丸靶基因预测,利用GeneCards及OMIM数据库查找糖尿病脑病相关的靶基因,使用Venny2.1.0将药物靶点与疾病靶点进行映射;借助STRING平台和Cytoscape3.8.2软件绘制和PPI网络图和活性成分-作用靶点图,并通过网络拓扑参数分析得出核心活性成分和关键蛋白.对药物-疾病交集靶点进行基因本体(GO)生物过程分析和京都基因和基因组百科全书(KEGG)通路分析,使用Autodock和PyMOL行分子对接.结果:共收集到交泰丸35个有效成分包含669个成分靶点,糖尿病脑病相关靶点1559个,药物成分和疾病的共有靶点192个,其中交泰丸治疗糖尿病脑病的关键活性成分为小檗浸碱、乙酸肉桂酯、小檗碱、木兰花碱、苯甲酸肉桂酯等,核心靶点为ALB、AKT1、GAPDH、TNF、SRC等.通路富集分析发现,交泰丸治疗糖尿病脑病主要涉及糖尿病并发症中的AGE-RAGE信号通路、脂质和动脉粥样硬化、癌症中的蛋白聚糖等通路,分子对接结果表明,交泰丸关键活性成分与核心靶点对接活性较稳定.结论:交泰丸可以通过多靶点、多通路发挥糖尿病脑病的治疗作用,其具体作用机制有待进一步地研究验证.
Objective:To study the mechanism of action of Jiaotai Pills(Coptis chinensis and Cinnamon bark)in treating diabetic encephalopathy by using network pharmacology and molecular docking technology.Methods:The ac-tive ingredients of Jiaotai Pills were retrieved through TCMSP database and BATMAN-TCM database,and the target genes of Jiaotai Pills were predicted using PubChem and Swiss Target Prediction databases.The target genes related to diabetic encephalopathy were searched using GeneCards and OMIM databases,and drug targets were mapped to dis-ease targets using Venny2.1.0.PPI network diagrams and active ingredient-target diagrams were drawn using STRING platform and Cytoscape3.8.2 software,and the core active ingredients and key proteins were obtained through network topology parameter analysis.Gene ontology(GO)biological process analysis and Kyoto Encyclopedia of Genes and Ge-nomes(KEGG)pathway analysis were performed on drug-disease intersection targets,and molecular docking was per-formed using Autodock and PyMOL.Results:A total of 35 effective ingredients of Jiaotai Pills were collected,including 669 ingredient targets,1559 diabetic encephalopathy-related targets,and 192 common targets of drug ingredients and diseases.Among them,the key active ingredients of Jiaotai Pills for the treatment of diabetic encephalopathy are ber-berine,cinnamyl acetate,berberine,magnolia alkaloids,cinnamyl benzoate,etc.,and the core targets are ALB,AKT1,GAPDH,TNF,SRC,etc.Pathway enrichment analysis found that Jiaotai Pills mainly involved AGE-RAGE signaling pathways in diabetic complications,lipids and atherosclerosis,and proteoglycan pathways in cancer in the treatment of diabetic encephalopathy.Molecular docking results showed that the docking activity of the key active ingredients of Jiaotai Pills with the core targets was relatively stable.Conclusion:Jiaotai Pills can play a therapeutic role in diabetic encephalopathy through multiple targets and multiple pathways,and its specific mechanism of action needs further re-search and verification.
苏妙芳;李宏英;梁振钰;陈桂敏
黑龙江中医药大学基础医学院 黑龙江哈尔滨 150040海南医科大学中医学院 海南海口 571101
中医学
网络药理学分子对接糖尿病脑病交泰丸作用机制
Network pharmacologyMolecular dockingDiabetic encephalopathyJiaotai PillsMechanism of action
《中医药临床杂志》 2024 (007)
1292-1298 / 7
海南省自然科学基金面上项目(822MS069)
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