基于TCMSP数据库分析葛根麻芪方治疗肩周炎并2型糖尿病的作用机制  

Action mechanism of Gegenmaqi prescription in treatment of periarthritis of shoulder combined with type 2 diabetes based on TCMSP database

作　　者：王通 郑宇 贾承明 杨虎 张广飞 纪垚垚 Wang Tong;Zheng Yu;Jia Chengming;Yang Hu;Zhang Guangfei;Ji Yaoyao(Shaanxi University of Chinese Medicine,Xianyang 712000,Shaanxi Province,China;Shaanxi Provincial Hospital of Traditional Chinese Medicine,Xi’an 710000,Shaanxi Province,China)

机构地区：[1]陕西中医药大学,陕西省咸阳市712000 [2]陕西省中医医院,陕西省西安市710000

出　　处：《中国组织工程研究》2025年第35期7669-7678,共10页Chinese Journal of Tissue Engineering Research

基　　金：陕西省自然科学基础研究计划项目(2024JC-YBQN-0948),项目负责人:贾承明。

摘　　要：背景:临床观察发现葛根麻芪方治疗肩周炎合并2型糖尿病疗效显著,有很好的应用前景,但具体机制尚不明确。目的:通过网络药理学、分子对接和分子动力学探索葛根麻芪方治疗肩周炎并2型糖尿病的作用机制。方法:从2013年由中国科学院上海药物研究所与中国中医科学院中药研究所联合建立的中药系统药理学数据库与分析平台TCMSP检索葛根麻芪方有效成分及蛋白靶点。采用1997年以色列魏兹曼科学研究所Doron Lancet教授团队创建的Genecards、2006年加拿大阿尔伯塔大学的科学家们创建的Drugbank、Victor A.McKusick博士团队于1966年在美国约翰斯·霍普金斯大学建立的OMIM数据库检索肩周炎并2型糖尿病蛋白靶点,基于微生信在线工具获取交集靶点。借助由欧洲生物信息研究所(EMBL)的Peer Bork团队于2000年创立的STRING数据库构建蛋白-蛋白相互作用网络,分析蛋白相互作用关系,根据度值筛选核心靶点,将交集靶点进行GO和KEGG富集分析。最后经分子对接和分子动力学模拟关键成分与核心靶点的结合进行验证。结果与结论:①获得葛根麻芪方142种有效成分,成分靶点与疾病靶点交集65个,关键活性成分5个(β-谷甾醇、豆甾醇、山柰酚、槲皮素、刺芒柄花素),关键靶点5个(AKT1、肿瘤坏死因子、白细胞介素10、JUN、TP53);②GO功能富集508个条目,其中生物过程条目390个,分子功能条目77个,细胞组分条目41个;KEGG富集分析146条通路,主要涉及高级糖基化终末产物-受体信号通路、脂质和动脉粥样硬化信号通路、肿瘤坏死因子信号通路、白细胞介素17信号通路;③分子对接显示关键成分和关键靶点结合活性良好,分子动力学模拟提示β-谷甾醇与AKT1、肿瘤坏死因子、白细胞介素10间的相互作用稳定;④文章对葛根麻芪方成分进行了较全面研究,初步阐明了其药效物质基础,预测葛根麻芪方可通过多�BACKGROUND:Gegenmaqi prescription has a good effect on periarthritis of shoulder combined with type 2 diabetes and has a good application prospect,but the specific mechanism is not clear.OBJECTIVE:To explore the action mechanism of Gegenmaqi prescription on periarthritis of shoulder and type 2 diabetes by network pharmacology,molecular docking,and molecular dynamics.METHODS:The active components and protein targets of Gegenmaqi prescription were retrieved from the Traditional Chinese Medicine System Pharmacology database and analysis platform,referred to as TCMSP jointly established by the Shanghai Institute of Materia Medica,Chinese Academy of Sciences and the Institute of Chinese Materia Medica,and China Academy of Chinese Medical Sciences in 2013.Genecards created by Professor Doron Lancet’s team at the Weizmann Institute of Science in Israel in 1997,Drugbank created by scientists at the University of Alberta in Canada in 2006,and the OMIM database established by Dr.Victor A.McKusick’s team at Johns Hopkins University in the United States in 1966 were used to search the disease protein targets of periarthritis of shoulder and type 2 diabetes,and the intersection targets were obtained based on the WeChat online tool.The protein-protein interaction network was constructed based on the STRING database created in 2000 by Peer Bork’s team at the European Bioinformatics Institute(EMBL),and the protein-protein interaction relationship was analyzed.The core targets were screened according to the degree value.The intersection targets were subjected to GO and KEGG enrichment analyses.Finally,molecular docking and molecular dynamics simulation were used to verify the binding of key components to key targets.RESULTS AND CONCLUSION:(1)One hundred and forty-two active ingredients of Gegenmaqi prescription were obtained,including 65 intersections between component targets and disease targets,5 key active ingredients(β-sitosterol,stigmasterol,kaempferol,quercetin,and formononetin),and 5 key targets(AKT1,tumor necrosis

关 键 词：肩周炎 2型糖尿病 葛根麻芪方 网络药理学 分子对接 分子动力学 炎症因子 胰岛素 Β-谷甾醇 

分 类 号：R459.9[医药卫生—治疗学] R318[医药卫生—临床医学] R285.6