中国现代中药2025，Vol.27Issue(12)：2248-2256,9.DOI:10.13313/j.issn.1673-4890.20250320003
基于谱效关系及网络药理学的不同种质金银花抗菌物质基础及作用机制研究
Antibacterial Material Basis and Mechanism of Different Germplasms of Lonicerae Japonicae Flos Based on Spectrum-effect Relationship and Network Pharmacology
摘要
Abstract
Objective:To screen the antibacterial active components of different germplasms of Lonicerae Japonicae Flos based on spectrum-effect relationship and network pharmacology,and to explore its mechanism of action against bacterial infections.Methods:Ultra-high performance liquid chromatography(UPLC)was used to establish fingerprints of nine batches of Lonicerae Japonicae Flos from different germplasms.The inhibitory effect of Lonicerae Japonicae Flos on Staphylococcus aureus was evaluated,and the spectrum-effect relationship between chemical components and antibacterial activity was analyzed by Pearson correlation analysis,grey relational analysis(GRA),and orthogonal partial least squares discriminant analysis(OPLS-DA)to identify the components responsible for the antibacterial effect.Finally,network pharmacology and molecular docking techniques were applied to predict the potential targets of the active components of Lonicerae Japonicae Flos against bacterial infections.Results:UPLC fingerprints of the nine batches of different germplasms were constructed,identifying 15 common peaks and 10 known components.The 15 common peaks of Lonicerae Japonicae Flos fingerprints were correlated with the inhibition rate.Pearson correlation analysis identified chlorogenic acid,neochlorogenic acid,and isochlorogenic acid A as inhibition-related components.GRA identified chlorogenic acid,neochlorogenic acid,peak 1,and isochlorogenic acid A as inhibition-related components.OPLS-DA analysis identified chlorogenic acid,neochlorogenic acid,and isochlorogenic acid A as inhibition-related components.The intersection of the results from the three spectrum-effect analyses yielded three chemical components with the greatest contribution to antibacterial activity,i.e.,neochlorogenic acid,chlorogenic acid,and isochlorogenic acid A.Network pharmacology and molecular docking predicted that the potential mechanism of Lonicerae Japonicae Flos against bacterial infections may involve these three components acting on matrix metalloproteinase 2(MMP2)and MMP12 to exert antibacterial effects.Conclusion:By integrating spectrum-effect relationship analysis and network pharmacology,the antibacterial components of Lonicerae Japonicae Flos against S.aureus were identified as neochlorogenic acid,chlorogenic acid,and isochlorogenic acid A.These components may exert antibacterial effects by acting on MMP2 and MMP12,providing a scientific basis for the selection of superior germplasm and the development of antibacterial drugs.关键词
金银花/金黄色葡萄球菌/抑菌/谱效关系/分子对接/作用机制Key words
Lonicerae Japonicae Flos/Staphylococcus aureus/antibacterial/spectrum-effect relationship/molecular docking/mechanism of action分类
医药卫生引用本文复制引用
WANG Shu,WANG Bianli,JIAO Ziqi,PENG Jirui,GUO Ruiqi,LI Shengbo,GUAN Renwei..基于谱效关系及网络药理学的不同种质金银花抗菌物质基础及作用机制研究[J].中国现代中药,2025,27(12):2248-2256,9.基金项目
山东省中医药高层次人才培育项目(2023143) （2023143）
山东省科技型中小企业创新能力提升工程项目(2023TSGC0444) （2023TSGC0444）
全国中药特色技术传承人才培训项目(202396) （202396）
临沂市重点研发计划项目(2022026) （2022026）
国家中医药管理局高水平中医药重点学科建设项目(zyyzdxk-2023121) （zyyzdxk-2023121）
济南市 2023年人才发展专项(202333089) （202333089）
中央本级重大增减支项目(2060302) （2060302）
泰山产业领军人才项目(tscy20230623) （tscy20230623）
