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基于网络药理学和分子对接探讨荸荠皮黄酮类化合物潜在抗菌感染机制
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姜文轩(2001-),男,硕士,研究方向:功能性成分研究与开发,E-mail:17686371957@163.com 通讯作者:谷毅鹏(1987-),男,博士,副研究员,研究方向:功能性成分研究与开发,E-mail:goole1020@163.com;共同通讯作者:杨金凤(1983-),女,博士,副研究员,研究方向:天然产物开发,E-mail:yjf19830224@126.com

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广西自然科学基金项目(2025GXNSFAA069967;2025GXNSFAA069861;2025GXNSFAA069190);广西科技基地和人才专项(桂科AD23026036)


Potential Antibacterial Infection Mechanism of Flavonoids from Eleocharis dulcis Peel Via Network Pharmacology and Molecular Docking
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    摘要:

    为了研究荸荠果皮中黄酮类物质(Eleocharis Dulcis Peel Flavonoids, EPF)潜在抗菌感染机制,该研究应用网络药理学及分子对接对EPF的潜在药效及靶点进行分析,依据生物信息学数据库筛选EPF的抗菌活性小分子化合物及其潜在靶点,分析结合靶点建立蛋白- 蛋白相互作用(PPI)网络对EPF-抗菌靶点关联。对靶点进行进行基因本体(Gene Ontology, GO)功能及京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes, KEGG)分析,并可视化分析EPF 与核心通路靶点复杂调控网络,分析靶点与靶点之间以及化合物与靶点之间的相互作用关系,并采用分子对接进一步验证EPF小分子与核心靶点结合模式。分析表明,EPF中具抗菌效用的主要黄酮类化合物为香叶木素(Diosmetin)、圣草酚(Eriodictyol)、漆黄素(Fisetin)、山柰酚(Kaempferol)、木犀草素(Luteolin)和槲皮素(Quercetin)。EPF抗菌作用主要通过多靶点调节炎症反应和免疫过程实现,同时分子对接结果表明,EPF化合物与HSP90AA1、MMP9、PPARG等靶蛋白结合亲合力高。本研究为深入探讨荸荠的有效成分及其分子作用机制提供了理论支撑,为后续荸荠果皮在抗菌方面的应用奠定了理论基础。

    Abstract:

    The potential antibacterial infection mechanism of Eleocharis dulcis peel flavonoids (EPF) was investigated using network pharmacology combined with molecular docking to analyze the potential efficacy and targets of EPF. Small-molecule EPF compounds with antibacterial activity and their potential targets were screened through bioinformatic databases, and a protein-protein interaction network was constructed to link EPF with antibacterial targets. GO functional annotation and KEGG pathway enrichment analysis were performed on these targets. Visual analysis techniques were then applied to elucidate the complex regulatory network between EPF and core pathway targets, and to analyze the target-target and EPF-target interactions. Additionally, molecular docking was performed to further verify the binding mechanisms of EPF small-molecule compounds to the key targets. Results indicated that diosmetin, eriodictyol, fisetin, kaempferol, luteolin, and quercetin were identified as the key flavonoid compounds within EPF responsible for its potent antibacterial properties. The antibacterial efficacy of EPF was attributed to its multi-target regulation of inflammatory responses and immune processes. Molecular docking revealed that EPF compounds exhibited strong binding affinities for target proteins such as HSP90AA1, MMP9, and PPARG. These findings provide theoretical support for the in-depth exploration of the active ingredients in E. dulcis and their molecular mechanisms of action, thus laying a theoretical foundation for subsequent antibacterial applications of E. dulcis peel.

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姜文轩,杨金凤,杨小梅,曲德智,谷毅鹏.基于网络药理学和分子对接探讨荸荠皮黄酮类化合物潜在抗菌感染机制[J].现代食品科技,2026,42(9):24-32.

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  • 收稿日期:2025-06-30
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  • 在线发布日期: 2026-10-10
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