基于UPLC-Q-TOF-MS和网络药理学探讨八味獐牙菜胶囊治疗非酒精性脂肪肝的活性成分和潜在作用机制OA

Objective:To identify the chemical components of Bawei Zhangyacai capsule and explore its active components and mechanism of action in the treatment of nonalcoholic fatty liver disease(NAFLD)by combining network pharmacology and molecular docking.Methods:UPLC-Q-TOF-MS technology was used to qualitatively analyze the chemical components.The pro-tein interaction network(PPI)and"drug-component-disease-target"network were constructed by String database and Cytoscape 3.9.1 software.Maestro 11.9 software was used for molecular docking.Results:60 chemicals were identified from Bawei Zhang-yacai capsule,including flavonoids,alkaloids,terpenoids and so on.Five key targets(HSP90AA1,AKT1,STAT3,RELA and CTNNB1)were screened out from the PPI network.GO analysis showed that the treatment of NAFLD by Bawei Zhangyacai cap-sule was related to the positive regulation of RNA polymerase Ⅱ promoter transcription,signal transduction and protein binding.KEGG analysis found that it mainly involved metabolic pathways,AGE-RAGE pathway,and insulin resistance pathway.Molecu-lar docking showed that gentiopicroside,luteolin,isorhamnetin and apigenin had strong binding activity with HSP90AA1,AKT1,STAT3 and other targets.Conclusion:Bawei Zhangyacai cap-sule may play a role in the treatment of NAFLD by its active ingredients such as gentiopicroside,luteolin and isorhamnetin acting on targets such as HSP90AA1,AKT1 and STAT3.