基于网络药理学及分子对接探究咖啡酰奎宁酸抗氧化应激作用机制OA

This study aims to analyze the mechanism of the antioxidative-stress effects of caffeoylquinic acid analogs through network pharmacology and molecular docking techniques.First,the targets of caffeoylquinic acid compounds and oxidative stress-related targets are retrieved from databases,and a"caffeoylquinic acid-target"network is constructed to analyze the relationship between compounds and targets.The obtained targets are then subjected to Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis.The identified key targets are further validated through molecular docking with caffeoylquinic acid compounds.Network pharmacology results show that 67 potential key target proteins,including MMP9,MMP2,APP,REN,and MMP1,are involved in the antioxidative-stress effects of caffeoylquinic acid compounds.These targets exhibit 194 inter-target interactions and are associated with 40 related pathways,such as bladder cancer,the ubiquitin-proteasome pathway,and the AGE-RAGE signaling pathway in diabetic complications.Molecular docking demonstrates that caffeoylquinic acid analogs bind to key oxidative stress-related targets through interactions such as hydrogen bonding,thereby exerting antioxidative-stress activity.This study predicts multiple targets and pathways through which caffeoylquinic acid analogs exert antioxidative-stress effects and provides preliminary validation through molecular docking.It offers a theoretical basis for further research on the antioxidative-stress mechanism and bioavailability of caffeoylquinic acid analogs.