基于色谱-质谱联用技术和网络药理学、分子对接分析彭祖寿柑优株果皮化学成分和抗氧化活性
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(1.北京中医药大学中药学院 北京 102488;2.宁夏医科大学 宁夏 750004)

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桂林市技术创新引导计划项目(2020010902)


Chemical Constituents and Antioxidant Activities of Citrus reticulate Blanco Superior Plants Fruit Peel were Analyzed by Chromatography-Mass Spectrometry Technology with Network Pharmacology and Molecular Docking
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(1.School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488;2.Ningxia Medical University, Ningxia 750004)

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    摘要:

    目的:研究彭祖寿柑优株果皮的化学成分及抗氧化能力,探究抗氧化的潜在作用机制。方法:采用高效液相色谱-二极管阵列-电喷雾-串联质谱法(HPLC-DAD-ESI-MS/MS)与气相色谱-质谱法(GC-MS)表征彭祖寿柑优株果皮的化学成分;采用DPPH法、ABTS法、铁离子还原能力(FRAP)和脂质过氧化(TBARS)能力评价其抗氧化活性;利用网络药理学方法筛选抗氧化相关靶点,进行GO功能和KEGG通路富集分析,使用Cytoscape 3.8.2软件,构建“活性成分-靶点-通路”网络,采用分子对接验证彭祖寿柑优株果皮的主要活性成分与核心靶点的相互作用。结果:HPLC-DAD-ESI-MS/MS解析出32个化合物,GC-MS解析出33个挥发性成分。体外抗氧化试验表明彭祖寿柑优株具有较显著的抗氧化能力。网络药理学及分子对接结果表明,柚皮素等黄酮类成分与TP53、MAPK3等靶点对接吻合度较好。结论:初步探究了彭祖寿柑优株多成分、多靶点、多途径干预抗氧化的潜在机制,为将彭祖寿柑优株果皮开发为功能性食品或功能性饲料提供了新的理论依据。

    Abstract:

    Objective: To investigate the chemical constituents and antioxidant activity from Citrus reticulate Blanco superior plants fruit peel, and explore the potential effect about it. Methods: To study the chemical constituents of Citrus reticulate Blanco superior plants fruit peel by using HPLC-DAD-ESI-MS/MS and GC-MS, evaluation of their antioxidant activity by DPPH method, ABTS method, ferric reducing antioxidant power (FRAP) and measurement of lipid peroxidation by thiobarbituric acid reactive substances methods (TBARS). Targets related to antioxidant were screened by Network pharmacology, and used for GO functional and KEGG enrichment pathway analysis and construct the network of active ingredients-targets-pathway by Cytoscape 3.8.2, and molecular docking was used to verify the interactions between the main active ingredients and the key targets of Citrus reticulate Blanco superior plants fruit peel. Results: The HPLC-DAD-ESI-MS/MS results showed that 32 compounds and GC-MS results showed that 33 volatile components were identified of Citrus reticulate Blanco superior plants fruit peel. In vitro antioxidant experiments showed that has significant antioxidant capacity. The network pharmacology and molecular docking results showed that the flavonoid components such as Naringenin and TP53, MAPK3 and other targets matched well. Conclusion: This study initially explored the potential mechanisms of multi-component, multi-target and multi-pathway antioxidant intervention of Citrus reticulate Blanco superior plants fruit peel, providing new possibilities for the further development about it as functional food ingredients or functional feed.

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魏静,王宇,董英,钟详健,单东杰,吕芳,石滨,折改梅.基于色谱-质谱联用技术和网络药理学、分子对接分析彭祖寿柑优株果皮化学成分和抗氧化活性[J].中国食品学报,2023,23(4):305-323

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  • 收稿日期:2022-04-26
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  • 在线发布日期: 2023-05-26
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