| 摘要: |
| 目的：鉴定栀子果醇提液中的有效活性成分，探讨其抑菌机制，并进行实验验证。方法：采用超高效液相色谱-四极杆-飞行时间质谱（UPLC-Q-TOF-MS）测定栀子果醇提液主要有效成分，并利用TCMSP、HERB、SymMap、PubChem、SwissTargetPrediction、DisGeNET 和GeneCards等数据库预测栀子果醇提液有效活性成分与致病菌相关的交集靶点；运用STRING构建蛋白质-蛋白质相互作用（PPI）网络图；运用微生信在线绘图工具进行通路富集分析可视化分析。运用Autodock Tools 软件和PyMOL软件所筛选核心成分进行分子对接和可视化。通过抑菌实验验证栀子果醇提液抑菌的关键活性成分。结果：鉴定栀子果醇提液活性成分16个，对应靶点249个；筛选致病菌靶点1810个，药物-疾病交集靶点88个。基因本体（GO）功能富集分析出主要相关的生物过程（BP）有炎症反应的负调控、蛋白磷酸酶结合等。京都基因与基因组百科全书（KEGG）通路富集分析出主要有表皮生长因子受体（EGFR）酪氨酸激酶抑制剂、癌症通路等。分子对接显示核心成分与核心靶点之间具有较强的结合力。抑菌实验显示槲皮素在抑菌过程中起着关键作用。结论：栀子果醇提液以多成分、多靶点、多通路的方式整合发挥抑制致病菌作用，为其进一步综合开发应用提供了实验依据。 |
| 关键词: 栀子果 致病菌 网络药理学 作用机制 UPLC-Q-TOF-MS |
| DOI： |
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| Inhibitory effect of gardenia fruit alcohol extract on pathogens and its potential mechanism: A study based on UPLC-Q-TOF-MS and network pharmacology |
| SHEN Junying,YI Youjin,LIU Rukuan |
| (School of Food Science and Technology，Hunan Agricultural University，Changsha 410128，Hunan，China;Hunan Key Laboratory of Utilization of Woody Oil Plant Resources Established by Province and Ministry，Hunan Academy of Forestry，Changsha 410004，Hunan，China) |
| Abstract: |
| Objective: To investigate the active components in gardenia fruit alcohol extract and their antibacterial mechanism，and to perform experiments for validation.Methods: UPLC-Q-TOF-MS was used to identify the main effective constituents in gardenia fruit alcohol extract，and TCMSP，HERB，SymMap，PubChem，SwissTargetPrediction，DisGeNET，and GeneCards databases were used to predict the intersecting targets between the effective constituents of gardenia fruit alcohol extract and the targets associated with pathogens.STRING database was used to construct a protein-protein interaction network，and Weishengxin online tool was used to perform pathway enrichment analysis and visual analysis.Autodock Tools software and PyMOL software were used to identify the core components for molecular docking and visualization.The antibacterial test was used to validate the key active components of gardenia fruit alcohol extract that exerted an antibacterial effect.Results: There were 16 active components of gardenia fruit alcohol extract，with 249 corresponding targets，and there were 1810 targets associated with pathogens and 88 drug-disease intersecting targets.The gene ontology functional enrichment analysis showed that the main biological processes included negative regulation of inflammatory response and protein phosphatase binding，and the Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis obtained the main pathways of the EGFR tyrosine kinase pathway and the cancer pathway.Molecular docking showed a relatively strong binding capacity between the core components and the core targets.The antibacterial test showed that quercetin played an important role during the antibacterial process.Conclusion: Gardenia fruit alcohol extract exerts an inhibitory effect on pathogens through multiple components，targets，and pathways，which provides an experimental basis for further comprehensive development and application. |
| Key words: gardenia fruit pathogen network pharmacology mechanism of action UPLC-Q-TOF-MS |
