基于网络药理学及分子对接探讨山楂改善代谢性高血压的作用机制

目的 运用网络药理学和分子对接技术探讨山楂改善代谢性高血压(metabolic hypertension,MH)的物质基础及作用机制。方法 利用HERB、ETCM数据库并结合文献调研收集山楂成分;通过SwissTargetPrediction、GeneCards等数据库筛选山楂的全部成分改善MH的靶点;借助Cytoscape软件构建山楂“活性成分-靶点-疾病”网络;利用DAVID进行GO富集及KEGG通路分析;并借助Autodock软件对核心成分和核心靶点进行分子对接验证。结果 从山楂中筛选出89个活性成分,作用于84个靶点,其中山楂改善MH的核心活性成分为山楂酸、阿里红酸B、亚麻酸、亚油酸、甲基正壬酮、芹菜素、熊果酸等;核心靶点为CYP19A1、PPARA、ESR1、PTGS2、PPARG、NR3C1、MMP9、TNF等;作用机制主要涉及炎症、糖脂代谢、血管内皮功能等多条信号通路;分子对接显示山楂核心活性成分与核心靶点具有较高亲和力。结论 山楂可能通过多成分调节TNF、IL-17、AGE-RAGE、HIF-1、cGMP-PKG等多条信号通路,进而抑制炎症反应、改善糖脂代谢异常、改善血...

Study on the Mechanism of Crataegi Fructus in Improving Metabolic Hypertension Based on Network Pharmacology and Molecular Docking

OBJECTIVE To explore the material basis and mechanism of Crataegi Fructus in improving metabolic hypertension(MH) by using network pharmacology and molecular docking technique.METHODS The components of Crataegi Fructus were collected by HERB, ETCM database and literature survey; screening all ingredients of Crataegi Fructus to improve MH targets through databases such as SwissTargetPrediction and GeneCards; build "active ingredient-target-disease" network of Crataegi Fructus with Cytoscape software; DAVID was used to analyze GO enrichment and KEGG pathway. The core components and core targets were verified by molecular docking with Autodock software. RESULTS The total of 89 active components were screened from Crataegi Fructus and acted on 84 targets. Among them, the core active components of Crataegi Fructus to improve MH were maslinic acid, fomefficinic acid B, linolenic acid, linoleic acid, methyl-n-nonylketone, apigenin, ursolic acid, etc. The core targets were CYP19A1, PPARA, ESR1, PTGS2, PPARG, NR3C1, MMP9, TNF, etc. The mechanism of action mainly involved multiple signaling pathways such as inflammation, glycolipid metabolism, and vascular endothelial function. Molecular docking showed that the core active ingredients of Crataegi Fructus had high affinity with core targets. CONCLUSION Crataegi Fructus may regulate multiple signaling pathways such as TNF, IL-17, AGE-RAGE, HIF-1, cGMP-PKG through multi-component regulation, thereby inhibiting inflammatory response, improving glucose and lipid metabolism abnormalities, and improving vascular endothelial function, so as to comprehensively exert the role of improving MH in various aspects.