仙鹤草化学成分鉴定及其抗血栓作用的网络药理学研究OA

Objective To analyze the chemical constituents of the ethyl acetate fraction and n-butanol fraction of Xianhecao(Agrimoniae Herba),and to explore its antithrombotic mechanism of action by combining network pharmacology and molecular docking approaches.Methods Ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MSE)was employed for qualitative analysis of the ethyl acetate fraction and n-butanol fraction of Xianhecao(Agrimoniae Herba).Network pharmacology was used to screen bioactive components and their corresponding targets,and thrombosis-related targets were obtained.A protein-protein interaction(PPI)network was constructed,followed by Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses.A"component-target-pathway"network was established,and molecular docking was performed to validate the binding affinity between key components and core targets.Results A total of 68 compounds were identified,including flavonoids,phenolic acids,phenylpropanoids,and others.PPI analysis revealed that albumin(ALB),interleukin-6(IL-6),tumor necrosis factor(TNF),protein kinase B1(AKT1),and epidermal growth factor receptor(EGFR)were key targets.GO functional analysis involved cell migration,membrane rafts,and protein kinase activity,among others.KEGG pathway enrichment was mainly concentrated in platelet activation,complement and coagulation cascades,TNF,nuclear factor-κB(NF-κB),and phosphatidylinositol 3-kinase-protein kinase B(PI3K-AKT)signaling pathways.Fourteen core components(e.g.,catechin,quercetin,kaempferol,and caffeic acid)were screened.Molecular docking results showed that the binding energies of the 14 core components with the key targets ALB,IL-6,TNF,AKT1,and EGFR were all below-5 kcal/mol,indicating favorable binding activity.Conclusion Flavonoids,phenolic acids,and phenylpropanoids are the main active components in Xianhecao(Agrimoniae Herba).Through multi-component actions of quercetin,kaempferol,catechin,and others on multi-targets including ALB,IL-6,and TNF,they synergistically regulate platelet activation,coagulation cascades,inflammation,and related pathways,thereby exerting antithrombotic effects.