摘要
目的:基于LC-MS和分子对接策略,探讨金芪降糖片治疗2型糖尿病的药效物质基础。方法:该研究采用UPLC-Q-TOF-MS技术鉴定其化学成分,在此基础上,结合在线疾病数据库和蛋白互作筛选疾病靶点,采用分子对接技术验证金芪降糖片中化学成分与疾病靶点的相互关系,寻找金芪降糖片治疗2型糖尿病的潜在药效物质基础。结果:基于UPLC-QTOF-MS,金芪降糖片共鉴定出51个化学成分,其中黄芪31个,黄连16个,金银花4个;通过CTD数据库、拓扑学分析以及相关文献,确定过氧化氢酶(CAT)受体,过氧化物酶体增殖物激活受体(PPARG)受体和胰岛素(INS)受体为关键靶点;通过分子对接技术发现木兰花碱,黄连碱,表小檗碱,黄芪甲苷,咖啡酸,巴马汀,小檗碱,药根碱,小檗红碱,berberastine,groenlandicine,lycoranine B,demethyleneberberine,isomucronulatol-7-O-glucoside和calycosin-7-O-glucoside为金芪降糖片治疗2型糖尿病潜在的药效物质基础。结论:蛋白互作与网络拓扑学分析有助于实现核心靶点的快速定位;分子对接技术可实现大规模的虚拟筛选具有潜力的候选化合物;该文整合LC-MS和分子对接技术可方便快捷的寻找中药复方中的潜在药效物质基础,为后续的药物活性筛选实验提供参考。
Objective:Based on LC-MS and molecular docking strategy,to study the pharmacodynamic material basis of Jinqi Jiangtang tablets in the treatment of type 2 diabetes mellitus(T2 DM).Method:UPLC-QTOF-MS was used to identify the chemical constituents of Jinqi Jiangtang tablets.On this basis,the disease targets were screened based on the online disease target database and protein-protein interaction(PPI).The molecular docking technology was used to verify the relationship between the chemical constituents and disease targets in Jinqi Jiangtang tablets,so as to find out the potential pharmacodynamic basis of Jinqi Jiangtang tablets in the treatment of T2 DM.Result:Based on UPLC-Q-TOF-MS,51 chemical constituents were identified in Jinqi Jiangtang tablets,including 31 astragalus,16 coptis and 4 honeysuckle.The key targets of catalase from micrococcus lysodeiktic(CAT)receptor,peroxisome proliferative actived receptor(PPARG)receptor and insulin(INS)receptor were identified by CTD database,topological analysis and related literature.Based on LC-MS and molecular docking technology,we found that magnoflorine,coptisine,epiberberine,astragalosideⅣ,caffeic acid,palmatine,berberine,jateorhizine,berberubine,berberastine,groenlandne,lycoranine B,demethyleneberberine,isomucrontolula-7-O-glucoside and calycosin-7-O-glucoside were used to treat type 2 diabetes potential pharmacodynamic material basis of urinary diseases.Conclusion:Protein interaction and network topology analysis are helpful for the rapid localization of core targets.In addition,molecular docking technology can realize largescale virtual screening of potential candidate compounds.The integration of LC-MS and molecular docking technology can facilitate and quickly find the potential pharmacodynamic substance basis in traditional Chinese medicine prescriptions,and provide a reference for subsequent drug activity screening experiments.
作者
王文鑫
刘传鑫
张丛
何涛
袁付丽
韩霜
王强
黄建梅
WANG Wen-xin;LIU Chuan-xin;ZHANG Cong;HE Tao;YUAN Fu-li;HAN Shuang;WANG Qiang;HUANG Jian-mei(School of Traditional Chinese Material Medica,Beijing University of Chinese Medicine,Beijing 100029,China)
出处
《中国实验方剂学杂志》
CAS
CSCD
北大核心
2020年第3期125-136,共12页
Chinese Journal of Experimental Traditional Medical Formulae
基金
国家自然科学基金项目(81774014)。
关键词
2型糖尿病
分子对接技术
金芪降糖片
药效物质基础
type 2 diabetes mellitus
molecular docking technology
Jinqi Jiangtang tablets
pharmacodynamic material basis
