摘要
目的 通过网络药理学和分子对接探讨黄连解毒汤治疗2型糖尿病的作用机制。方法 首先,根据口服生物利用度和类药性为筛选条件,在TCMSP数据库获取黄连解毒汤的活性成分及对应靶点,运用Swiss Target Prediction数据库进行靶点预测,合并两个数据库所获得的靶点信息,通过UniProt数据库查找对应基因名;其次,在GeneCards、TTD、DrugBank三大数据库中以“type 2 diabetes mellitus”为关键词进行检索,得到疾病靶点;取黄连解毒汤和2型糖尿病的交集靶点、黄连解毒汤的有效成分,利用Cytoscape 3.7.2软件构建成分-靶点网络,并借助STRING数据库对交集靶点进行蛋白相互作用网络分析;然后使用David数据库对交集靶点进行GO富集及KEGG富集分析,最后进行分子对接验证。结果 黄连解毒汤有84个有效成分及859个靶点,疾病靶点1 181个,得到310个防治2型糖尿病的潜在作用靶点,72个活性成分,排名前3的有效成分依次为槲皮素、黄芩苷、巴马汀。通过KEGG富集分析筛选出糖尿病并发症中的AGE/RAGE信号通路,分子对接结果显示槲皮素、黄芩苷、巴马汀与核心蛋白受体RAGE对接良好。结论 黄连解毒汤可能通过槲皮素、黄芩苷、巴马汀等关键成分调控AGE/RAGE信号通路,从而发挥治疗2型糖尿病的作用。
Objective To investigate the mechanism of action of Huanglian Jiedu Decoction in the treatment of type 2 diabetes mellitus(T2DM)through network pharmacology and molecular docking.Methods Firstly,based on oral bioavailability and drug-likeness as screening criteria,the active ingredients and corresponding targets of Huanglian Jiedu Decoction were obtained from the TCMSP database.Target prediction was performed using the Swiss Target Prediction database,and the target information obtained from the two databases was merged.The corresponding gene names were searched in the UniProt database.Secondly,the disease targets were retrieved from the GeneCards,TTD,and DrugBank databases using the keyword"type 2 diabetes mellitus."The intersection targets between Huanglian Jiedu Decoction and T2DM,as well as the effective ingredients of Huanglian Jiedu Decoction,were used to construct an ingredient-target network using Cytoscape 3.7.2 software.Protein-protein interaction network analysis of the intersection targets was performed using the STRING database.Then,GO enrichment and KEGG enrichment analysis of the intersection targets were performed using the David database.Finally,molecular docking verification was conducted.Results Huanglian Jiedu Decoction contains 84 active ingredients and 859 targets,while there are 1,181 disease targets.A total of 310 potential targets for the prevention and treatment of T2DM and 72 active ingredients were identified.The top three effective ingredients were quercetin,baicalin,and palmatine.Through KEGG enrichment analysis,the AGE/RAGE signaling pathway in diabetic complications was screened out.Molecular docking results showed good docking between quercetin,baicalin,and palmatine with the core protein receptor RAGE.Conclusion Huanglian Jiedu Decoction may regulate the AGE/RAGE signaling pathway through key ingredients such as quercetin,baicalin,and palmatine,thus exerting a therapeutic effect on T2DM.
作者
韩雪
唐秋梅
苏钢
杨光勇
田维毅
何光志
Han Xue;Tang Qiumei;Su Gang(School of Basic Medical Sciences,Guizhou University of Traditional Chinese Medicine,Guiyang 550025,China)
出处
《华北理工大学学报（医学版）》
2024年第3期169-177,共9页
Journal of North China University of Science and Technology：Health Sciences Edition
基金
国家自然科学基金(编号:82060796)
贵州省科技计划项目(编号:黔科合基础[2020]1Y392)
贵州省中医药管理局中医药、民族医药科学技术研究课题(编号:QZYY-2022-005)。
关键词
黄连解毒汤
2型糖尿病
网络药理学
分子对接
Huanglian Jiedu Decoction
Type 2 diabetes mellitus
Network pharmacology
Molecular docking
