UPLC-Q-TOF/MS技术结合网络药理学系统分析君迁子的抗炎活性成分  

Systematic Analysis of Anti-inflammatory Active Components in Diospyros lotus Fruit Using UPLC-Q-TOF/MS Combined with Network Pharmacology

作　　者：昝立峰 杨香瑜 张蕾 辛军彩 郭海燕 李海荣 ZAN Lifeng;YANG Xiangyu;ZHANG Lei;XIN Juncai;GUO Haiyan;LI Hairong(School of Life Science and Engineering,Handan University,Handan 056005,China;Shexian Junqian Winery Co.,Ltd.,Handan 056400,China)

机构地区：[1]邯郸学院生命科学与工程学院,河北邯郸056005 [2]涉县君迁酒庄有限公司,河北邯郸056400

出　　处：《食品工业科技》2024年第21期264-274,共11页Science and Technology of Food Industry

基　　金：河北省高等学校科学技术研究项目(ZC2023191);邯郸市科学技术研究项目(19112087066);邯郸学院校级项目(XZ2023002)。

摘　　要：目的:初步阐明君迁子果实中抗炎的活性成分及其作用机制。方法:采用超高效液相色谱-串联四级杆-飞行时间质谱(UPLC-Q-TOF/MS)技术测定分析君迁子果实的化学成分,结合网络药理学探究潜在的抗炎活性成分及其作用机制,用分子对接验证网络预测结果。结果:在负离子模式下,依据分子离子峰及二级质谱裂解特征从君迁子果实中共鉴定出26个黄酮化合物,包括杨梅素衍生物10个、槲皮素衍生物7个、山奈酚衍生物4个、芹菜素衍生物2个、其他黄酮化合物3个,其中12种化合物为首次在君迁子果实中报道。网络药理学分析显示化合物杨梅素-3-桑布双糖苷、杨梅素-3-(2G-鼠李糖基)-芸香糖甙、桑色素、杨梅素-3-鼠李糖基-(1->2)-鼠李糖苷、异鼠李素-3-O-葡萄糖苷、杨梅素、槲皮素、柚皮素、芹菜素、山柰酚具有潜在的抗炎活性,且发挥抗炎作用主要与PI3K-Akt、EGFR络氨酸激酶抑制性耐药和癌症信号通路有关。分子对接显示活性成分与核心靶点对接稳定,且结果与网络药理学预测一致。结论:君迁子提取物中黄酮类化合物具有潜在的抗炎作用,对炎症疾病具有一定的辅助预防作用。Objective:It was elucidated the anti-inflammatory active components and their mechanisms of action in the fruits of Diospyros lotus.Methods:Ultra-performance liquid chromatography-tandem quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS)was used to qualitatively analyze the chemical constituents of Diospyros lotus fruits,and combined with network pharmacology to explore the potential anti-inflammatory active components and their mechanisms of action,and validated the results by molecular docking.Results:A total of 26 flavonoid compounds,including 10 myricetin derivatives,7 quercetin derivatives,4 kaempferol derivatives,2 apigenin derivatives,and 3 other flavonoid compounds,were identified from extract of D.lotus fruits based on molecular ion peaks and mass spectrometry cleavage characteristics in negative ion mode,among which 12 compounds were reported for the first time in the fruits.Network pharmacological analysis showed that compounds myricetin 3-sambubioside,myricetin 3-(2G-rhamnosylrutinoside),morin,myricetin 3-rhamnosyl-(1->2)-rhamnoside,isorhamnetin-3-O-glucoside,myricetin,quercetin,naringenin,apigenin and kaempferol had potential anti-inflammatory activities and exerted anti-inflammatory effects mainly related to PI3K-Akt,EGFR tyrosine kinase inhibitor resistance and cancer signaling pathway.Molecular docking showed that the active components stably docked with the key targets,and the results were consistent with the network pharmacological predictions.Conclusion:Flavonoids in D.lotus extracts have potential anti-inflammatory effects and are useful as adjunctive preventive agents in inflammatory diseases.

关 键 词：君迁子 抗炎成分 超高效液相色谱-串联四级杆-飞行时间质谱 网络药理 

分 类 号：TS219[轻工技术与工程—粮食、油脂及植物蛋白工程]