UPLC-Q-TOF-MS联合网络药理学分析滇黄芩抗菌的潜在药效物质及作用机制  

Study on the Potential Effective Substances and Mechanism of Scutellaria Amoenain Antibacterial Based on UPLC-Q-TOF-MS and Network Pharmacology

作　　者：陈威 梁新 苏捷 陈琦松 陈佳婧 朱丽君 雷昌[2] CHEN Wei;LIANG Xin;SU Jie;CHEN Qi-song;CHEN Jia-jing;ZHU Li-jun;LEI Chang(Yunnan Key Laboratory of Screening and Research on Anti-pathogenic Plant Resources from Western Yunnan(Cultivation),Dali 671000,Yunnan,China;Hunan University of Chinese Medicine,Changsha 410208,Hunan,China)

机构地区：[1]云南省滇西抗病原植物资源筛选研究重点实验室(培育),云南大理671000 [2]湖南中医药大学,湖南长沙410208

出　　处：《医学信息》2022年第23期18-24,共7页Journal of Medical Information

基　　金：云南省滇西抗病原植物资源筛选研究重点实验室开放课题(编号:APKL2111);湖南省自然科学青年基金项目(编号:2020JJ5417)。

摘　　要：目的采用超高效液相色谱-四级杆飞行时间串联质谱(UPLC-Q-TOF-MS)技术、网络药理学分析滇黄芩抗菌的潜在药效物质及作用机制。方法首先,采用UPLC-Q-TOF-MS技术鉴定滇黄芩化学成分,并利用TCMSP数据库数据库预测其作用靶点,将结果在GeneCards数据库中检索抗菌相关靶点求交集获得关键核心靶点。其次,借助STRING数据库进行蛋白互作分析,并利用Cytoscape 3.6.1软件构建蛋白互作和“活性成分-靶点-通路”网络。最后,通过DAVID数据库进行基因本体论(GO)功能和基因组百科全书(KEGG)通路富集分析,并利用分子对接技术验证上述结果。结果从滇黄芩中鉴定出了21个化学成分;网络药理学研究显示,10个关键抗菌作用的活性成分和35个潜在靶点,主要通过10条关键信号通路发挥抗菌作用。结论滇黄芩通过多成分、多靶点、多通路的协同作用发挥抗菌作用,为进一步开展滇黄芩抗菌的药效物质及作用机制研究提供了新的思路和线索。Objective To explore the potential molecular mechanism of antibacterial of Scutellaria amoena by using ultra performance liquid chromatography-quadrupole-time-of-flight mass spectrometry(UPLC-Q-TOF-MS)technology and network pharmacology.Methods At first,the main chemical components were analyzed by UPLC-Q-TOF-MS,and the targets were predicted by TCMSP database.The key core targets were obtained by intersection of the results and the antibacterial related targets retrieved from GeneCards databases.Secondly,STRING database was used for protein interaction analysis,protein interaction and active components-targets-pathway network was constructed by Cytoscape 3.6.1.Finally,gene ontology(GO)function and KEGG pathway enrichment analysis were performed by DAVID database,and the above results were verified by molecular docking technique.Result A total of 21 chemical constituents in Scutellaria amoena were identified by UPLC-Q-TOF-MS.The network pharmacological studies revealed 10 active components and 35 potential targets of key antidepressant effects,which mainly exert antibacterial effects by 10 key signaling pathways.Conclusion This study revealed the antibacterial action of multiple components,multiple targets and multiple pathways of Scutellaria amoenaby,and provides a new idea and clue for the further research on the pharmacodynamical substances and the mechanism of antibacterial activities of Scutellaria amoena.

关 键 词：滇黄芩 抗菌 超高液相色谱四级杆-飞行时间质谱 网络药理学 

分 类 号：R285.5[医药卫生—中药学]