基于UPLC-Q/TOF-MS/MS和生物信息学探讨铁棍山药皮中化学成分的药用和营养价值

Medicinal and Nutritional Value of the Chemical Compositions of Dioscorea opposita Thunb.cv.Tiegun Peel Based on UPLC-Q/TOF-MS/MS and Bioinformatics

目的:系统分析并识别出铁棍山药皮中的化学成分,探讨其药用和营养价值。方法:采用超高效液相色谱-飞行时间串联质谱技术(UPLC-Q/TOF-MS/MS)对铁棍山药皮中的化学成分进行分析,根据化合物一级、二级质谱信息,与参考文献和数据库进行比对,确认所含化合物。利用生物信息学方法,对潜在活性成分进行靶点预测、京都基因与基因组百科全书(KEGG)通路富集分析,发挥作用的重要靶点筛选以及其作用机制的探讨。结果:从铁棍山药皮中共鉴别出33种化合物,其中芹菜素、金合欢素、甘草素、山药素Ⅰ等化合物为铁棍山药皮中潜在的发挥功效的重要化合物,通路富集分析表明铁棍山药皮主要作用于细胞信号通路、癌症和代谢类等疾病相关通路。结论:本研究基于UPLC-Q/TOF-MS/MS结合生物信息学方法,为铁棍山药皮的成分识别、活性物质筛选、潜在药用和营养价值及进一步的开发利用提供了重要参考。

Objective:Systematic analysis and identification of chemical constituents of Dioscorea opposita Thunb.cv.Tiegun peel,and exploration of its medicinal and nutritional value.Methods:Ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry(UPLC-Q/TOF-MS/MS)was performed to analyze the chemical compositions of Dioscorea opposita Thunb.cv.Tiegun peel.The compounds were identified based on their primary and secondary mass spectrometry information and compared with the related references and databases.Further,bioinformatics was applied to predict the targets of potential active ingredients,enrich Kyoto Encyclopedia of Genes and Genomes(KEGG)pathways,screen out the important targets,and explore its potential mechanism.Results:33 compounds were identified such as apigenin,acacetin,liquiritigenin,batatasin Ⅰ,which were considered to be the potentially vital compounds.Pathway enrichment analysis indicated that Dioscorea opposita Thunb.cv.Tiegun peel exerted medicinal effects by regulating cell signaling pathways,cancer,metabolic and other disease-related pathways.Conclusion:In this study,UPLC-Q/TOF-MS/MS combined with bioinformatics were used,which would provide an important reference for the identification of ingredients,selection of active compounds,discovery of potential medicinal nutritional value,as well as further development and utilization of Dioscorea opposita Thunb.cv.Tiegun peel.