基于网络药理学和分子对接技术探讨芪参桃红颗粒治疗慢性心力衰竭的作用机制

Mechanism of Qishen Taohong Granules for the Treatment of Chronic Heart Failure Based on Network Pharmacology and Molecular Docking

目的:基于网络药理学探讨芪参桃红颗粒治疗慢性心力衰竭的作用机制。方法:运用TCMSP筛选芪参桃红颗粒的活性成分和靶点;运用UniProt获取靶点的标准基因名;运用GeneCards和OMIM获取慢性心力衰竭相关靶点;运用Evenn获取药物与疾病共同靶点;运用STRING绘制蛋白-蛋白互作(PPI)网络图;运用Metascape进行基因本体(GO)、京都基因和基因组百科全书(KEGG)富集分析;运用AutoDock进行分子对接验证。结果:芪参桃红颗粒作用于慢性心力衰竭主要涉及槲皮素、山柰酚等6个关键成分,缺氧诱导因子-1α(HIF1A)、肿瘤坏死因子(TNF)等34个关键靶点,核因子κB(NF-κB)通路、磷脂酰肌醇3-激酶/蛋白激酶B(PI3K/AKT)信号通路等20条关键通路。结论:芪参桃红颗粒主要通过PI3K/AKT通路、血管内皮生长因子(VEGF)通路、NF-κB通路、叉头框蛋白O(FoxO)通路、胰岛素抵抗、脂质和动脉粥样硬化6条通路对慢性心力衰竭发挥调节作用,主要机制包括细胞凋亡、炎症反应、氧化应激、心肌重构、胰岛素抵抗和脂质代谢等。

Objective:To explore the mechanism of Qishen Taohong granules for the treatment of chronic heart failure based on network pharmacology and molecular docking.Methods:The active constituents and targets of Qishen Taohong granules were screened by TCMSP.The standard gene name of the target was obtained by UniProt.GeneCards and OMIM were used to obtain chronic heart failure related targets.After obtaining common targets for drugs and diseases,with STRING protein-protein interaction(PPI)network diagram was drawed.Metascape was used for gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis.AutoDock was used for molecular docking verification.Results:Qishen Taohong granules mainly involved 6 key components such as quercetin and kaferol,and 34 key targets such as hypoxia-inducing factor-1α(HIF1A)and tumor necrosis factor(TNF)which acted on chronic heart failure.There were 20 key pathways including nuclear factorκB(NF-κB)pathway and phosphatidylinositol 3-kinase/protein kinase B(PI3K/AKT)signaling pathway.Conclusion:Qishen Taohong granules regulated chronic heart failure mainly through PI3K/AKT pathway,vascular endothelial growth factor(VEGF)pathway,NF-κB pathway,forkhead box protein O(FoxO)pathway,insulin resistance,lipids and atherosclerosis.The main regulatory mechanisms included apoptosis,inflammatory response,oxidative stress,myocardial remodeling,insulin resistance,and lipid metabolism.