液质联用和网络药理学探讨地胆草抗流感药效物质基础  

Mechanism of anti-influenza effect of Elephantopus scaber L.based on UPLC-Q-TOF-MS/MS and network pharmacology

作　　者：甄亚钦 果佳慧 刘敏彦 姜晓娅 牛丽颖 田伟 ZHEN Yaqin;GUO Jiahui;LIU Minyan;JIANG Xiaoya;NIU Liying;TIAN Wei(Experimental Center,Hebei University of Chinese Medicine,Shijiazhuang,Hebei 050200,China;Hebei Traditinal Chinese Medicine Formula Granule Technology Innovation Center,Shijiazhuang,Hebei 050091,China;Hebei Engineering Research Center for Quality Evaluation and Standardization of Traditional Chinese Medicine,Shijiazhuang,Hebei 050091,China;Beijing Foyou Pharmaceutical Company Limited,Beijing 101113,China;Hebei Tibetan Medicine Quality and Technology Innovation Center,Shijiazhuang University,Shijiazhuang,Hebei 050035,China;School of Chemical Engineering,Shijiazhuang University,Shijiazhuang,Hebei 050035,China)

机构地区：[1]河北中医药大学实验中心,河北石家庄050200 [2]河北省中药配方颗粒技术创新中心,河北石家庄050091 [3]中药材品质评价与标准化河北省工程研究中心,河北石家庄050091 [4]北京福元医药股份有限公司,北京101113 [5]河北省藏药质量技术创新中心,河北石家庄050035 [6]石家庄学院化工学院,河北石家庄050035

出　　处：《河北工业科技》2025年第1期1-11,共11页Hebei Journal of Industrial Science and Technology

基　　金：河北省自然科学基金(H2022423335,H2022106048);河北省重点研发计划项目(23372502D);河北省中医药管理局科研计划项目(2023125)。

摘　　要：为了探究地胆草抗流行性感冒(以下简称流感)的活性成分,应用液质联用技术对地胆草中化学成分进行鉴定。首先,采用Swiss Target Prediction数据库对分析鉴定得到的化学成分作用靶点进行预测;其次,使用GEO数据库筛选用于构建共表达基因模块的基因数据集,并与预测靶标进行匹配映射,获取抗流感潜在靶点,再利用基因本体论(gene ontology,GO)及京都基因与基因组百科全书(kyoto encyclopedia of genes and gnomes,KEGG)富集分析方法对潜在靶点进行分析;然后,同时构建地胆草成分-抗流感靶点-通路网络拓扑图,解析地胆草抗流感的作用机制;最后,利用分子对接技术筛选与核心靶标相作用的化合物。结果表明:地胆草中共鉴定出48种化学成分,可能作用于607个相关靶点,得到7个共表达基因模块,53个潜在抗流感作用靶点;地胆草中有机酸类、黄酮类、倍半萜内酯类等成分均与核心靶点具有良好的结合性能,其潜在调控通路主要由HIF-1信号通路、TNF信号通路、Toll样受体信号通路组成。预测的靶点结果及地胆草对抗流感的“多成分-多靶点-多途径”作用机制,可为抗流感临床应用提供一定的理论依据。In order to explore the active ingredient of Elephantopus scaber L.,the components of Elephantopus scaber L.were identified based on UPLC-Q-TOF-MS/MS.Firstly,The Swiss Target database was used to predict the action targets of the chemical components identified.Secondly,The GEO database was used to screen the gene data set for the construction of co-expression gene modules,and matched with the predicted targets to obtain the potential anti-influenza targets,and the potential targets were analyzed by GO and KEGG enrichment analysis.Then,The composition-anti influenza target-pathway network topology of Elephantopus scaber L.was also constructed to analyze the anti-influenza action mechanism of Elephantopus scaber L..Finally,the compounds that interact with the potential biomarkers were screened virtually by molecular docking technique.The results show that,a total of 48 components were identified from Elephantopus scaber L.,which were analyzed to obtain 607 action targets,7 co-expressed gene modules,and 53 potential anti-influenza action targets.The organic acids,flavonoids and sesquiterpene lactones have good binding properties to the core targets,and their potential regulatory pathways mainly consisted of HIF-1 signaling pathway,TNF signaling pathway and Toll-like signaling pathway.The predicted targets and“multi-component,multi-target,multi-pathway”mechanism of action of Elephantopus scaber L.anti-influenza can provide certain theoretical basis for the clinical application of treatment of anti-influenza.

关 键 词：中药化学 地胆草 UPLC-Q-TOF-MS/MS 网络药理学 分子对接 

分 类 号：R284.1[医药卫生—中药学]