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基于UPLC-Q-TOF/MS/MS、网络药理学及分子对接技术系统分析陈皮柑果肉防治肺癌的活性成分及作用机制
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五邑大学

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国家级大学生创新训练计划项目,广东省科协青年科技人才培育计划项目,江门市基础与应用基础项目


Systematic analysis of active ingredients and mechanism of Citrus reticulata pulp in the prevention and treatment of lung cancer based on UPLC-Q-TOF/MS/MS, network pharmacology and molecular docking technology
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Wuyi University

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    摘要:

    陈皮柑果肉是中药材陈皮加工的主要农业副产物,因其口感偏酸、市场接受度差,存在资源利用率偏低的问题。近年来研究发现,其富含的多甲氧基黄酮类成分具有显著防治肺癌潜力。为系统分析陈皮柑果肉防治肺癌的活性成分及其潜在分子作用机制,本研究采用UPLC-Q-TOF/MS/MS技术鉴定其化学成分,结合网络药理学构建“成分-靶点-疾病”网络,开展核心靶点筛选及GO、KEGG富集分析,并通过分子对接验证核心成分与关键靶点的结合性。具体方法为:运用Cytoscape软件构建“陈皮柑果肉-活性成分-靶点”网络,通过STRING数据库构建蛋白互作网络(Protein-Protein Interaction Networks, PPI)并筛选核心靶点,利用Metascape数据库对核心靶点进行GO功能与KEGG通路富集分析。结果显示,从陈皮柑果肉中鉴定出124种成分,筛选获得18种核心活性成分、422个成分靶点,与肺癌靶点交集得到210个共同靶点,核心靶点为AKT1、EGFR、BCL2等15个;分子对接结果表明核心成分与关键靶点均具有较强的结合活性;GO富集主要涉及蛋白质磷酸化、细胞增殖与凋亡调控等过程,KEGG富集于IL-17、NF-κB、细胞周期、PPAR及癌症相关通路,通过多靶点、多通路协同调控肺癌细胞增殖、凋亡、侵袭与炎症等过程。本研究阐明了陈皮柑果肉防治肺癌的核心活性成分及其潜在作用机制,不仅为陈皮柑果肉的资源化利用与肺癌防治相关研究提供了理论支撑,也为其应用价值的深度挖掘与开发提供了科学依据。

    Abstract:

    Citrus reticulata pulp is a primary agricultural byproduct of citrus processing. Although it can be processed into foods such as canned products and beverages, its sour taste and low market acceptance lead to poor resource utilization and significant waste. Recent studies revealed that its abundant polymethoxyflavones (PMFs) possess significant potential in the prevention and treatment of lung cancer. To systematically analyze the active components and potential molecular mechanisms of Citrus reticulata pulp against lung cancer, this study employed UPLC-Q-TOF/MS/MS technology to identify its chemical constituents. Combined with network pharmacology, a "component-target-disease" network was constructed. Furthermore, molecular docking was utilized to verify the binding affinity between core components and key targets, followed by core target screening and GO/KEGG enrichment analyses. Specifically, Cytoscape software was applied to build a "C. reticulata ''Chachi'' pulp - active component - target" network. The Protein-Protein Interaction (PPI) network was constructed via the STRING database to screen core targets, which were subsequently subjected to Gene Ontology (GO) functional analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis using the Metascape database. The results demonstrated that 124 chemical constituents were identified from Citrus reticulata pulp, yielding 18 core active components and 422 component-related targets. The intersection with lung cancer-related targets generated 210 common targets, among which 15 core targets, including AKT1, EGFR, and BCL2, were identified. Molecular docking results indicated strong binding affinities between the core components and the key targets. GO enrichment analysis revealed that these targets were primarily involved in biological processes such as protein phosphorylation and the regulation of cell proliferation and apoptosis. KEGG analysis showed significant enrichment in IL-17, NF-κB, cell cycle, PPAR, and other cancer-related signaling pathways, suggesting a synergistic regulation of lung cancer cell proliferation, apoptosis, invasion, and inflammation through a multi-target and multi-pathway mechanism. This study systematically clarified the core active ingredients and potential mechanisms of Citrus reticulata pulp against lung cancer, which not only provides theoretical support for the resource utilization of Citrus reticulata pulp and related research on lung cancer prevention and treatment, but also lays a scientific foundation for the in-depth exploration and development of its application value.

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  • 收稿日期:2026-04-18
  • 最后修改日期:2026-06-15
  • 录用日期:2026-06-15
  • 在线发布日期: 2026-09-15
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