咖啡酰奎宁酸类化合物抑菌活性的网络药理学研究

目的:基于网络药理学方法探讨咖啡酰奎宁酸类化合物抑菌的作用机制。方法:通过文献挖掘和数据库检索获取咖啡酰奎宁酸类化合物对应靶点、抑菌相关靶点及两者交集靶点，将交集靶点构建蛋白互作（protein-protein interaction network，PPI）网络，并进行基因本体（Gene Ontology，GO）分析及京都基因与基因组百科全书（Kyoto Encyclopedia of Genes and Genome，KEGG）分析。结果:咖啡酰奎宁酸类化合物对应靶点483个，抑菌相关靶点805个，咖啡酰奎宁酸类化合物抑菌作用靶点75个，起关键作用的为TNF、AKT1、ALB、MMP9、EGFR、MAPK8等靶点。GO功能分析及KEGG通路富集分析结果显示，咖啡酰奎宁酸类化合物抑菌的作用机制主要涉及应激反应、代谢过程、生物调节、多细胞生物过程、细胞讯息传递等生物过程，并通过细胞外基质组织、胶原蛋白降解、基质金属蛋白酶的激活和神经生长因子信号通路等多条通路共同发挥作用。化合物与分子靶点对接结果良好，验证了网络构建预测的准确性。结论:本研究揭示了咖啡酰奎宁酸类化合物抑菌具有多靶点、多途径的特点，为其分子机制的进一步研究奠定了基础。

Network Pharmacology Study on the Antibacterial Activity of Caffeoylquinic Acids

Objective:To explore the antibacterial mechanism of caffeoylquinic acids based on network pharmacology. Methods: Through literature mining and database search, the corresponding targets of caffeoylquinic acids, antibacterial related targets, and the common targets of them were obtained. The common targets were used to construct a protein-protein interaction (PPI) network, and perform Gene Ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genome (KEGG) analysis. Results: Caffeoylquinic acids correspond to 483 targets, 805 antibacterial related targets, and 75 antibacterial targets of caffeoylquinic acids, and the key targets were TNF、AKT1、ALB、MMP9、EGFR and MAPK8. GO analysis and KEGG pathway enrichment analysis results showed that the antibacterial mechanism of caffeoylquinic acids mainly involves biological processes such as response to stimulus, metabolic processes, biological regulation, multicellular biological processes, cell communication, and work together through pathways such as extracellular matrix organization, collagen degradation, activation of matrix metalloproteinases and nerve growth factor signalling. The results of molecular docking verification between compounds and molecular targets were good, which verified the accuracy of the prediction of network construction. Conclusion: This study reveals that the antibacterial activity of caffeoylquinic acids has the characteristics of multiple targets and multiple pathways, which lays the foundation for further research on its molecular mechanism.