基于网络药理学与分子对接探讨桑杞清眩颗粒治疗高脂血症的机制  

Exploring the Mechanisms of Sangqi Qingxuan Granules on Hyperlipidemia via Network Pharmacology and Molecular Docking

作　　者：吴佳芸 李玲玲 李瑞菡 黄力[2] WU Jiayun;LI Lingling;LI Ruihan;HUANG Li(Graduate school of Beijing University of Chinese Medicine,Beijing 100029,China;China-Japan Friendship Hospital,Beijing 100029,China)

机构地区：[1]北京中医药大学研究生院,北京100029 [2]中日友好医院,北京100029

出　　处：《中药新药与临床药理》2021年第7期969-978,共10页Traditional Chinese Drug Research and Clinical Pharmacology

基　　金：国家自然科学基金面上项目(81774105)。

摘　　要：目的基于网络药理学和分子对接技术研究桑杞清眩颗粒干预高脂血症的作用机制。方法通过TCMSP数据库筛选桑杞清眩颗粒主要活性成分和靶点信息,采用GeneCards、OMIM、DisGeNET、TTD数据库确定高脂血症相关的靶点,取活性成分作用靶点和疾病靶点交集,通过STRING构建PPI网络,并基于Cytoscape MCODE插件提取核心Module进行分析。利用Metascape对药物-成分-靶点网络及相关生物学过程、分子功能、信号通路进行分析,通过Cytoscape 3.8.0构建"成分-靶点-信号通路"网络,最后通过Autodock完成分子对接验证。结果共筛选出桑杞清眩颗粒的主要活性成分有132种,共同成分7种,包括豆甾醇、β-谷甾醇、胆甾醇、槲皮素、谷甾醇、木犀草素、3-羟基亚甲基丹参醌,其作用于高脂血症的主要靶点有STAT3、AKT1、TNF、IL-6、VEGFA等,主要集中于AGE-RAGE信号通路、流体剪切应力与动脉粥样硬化途径、TNF信号通路、PI3K-Akt信号通路等参与调节血脂异常。分子对接结果显示,桑杞清眩颗粒关键活性成分与核心靶点的结合潜能和活性较好。结论本研究初步探讨了桑杞清眩颗粒对高脂血症的多维网络调控机制,揭示了其主要潜在的效应靶点和途径。Objective To reveal mechanisms of Sangqi Qingxuan(SQQX)granules on hyperlipidemia by network pharmacology and molecular docking.Methods By integrating information about effective chemical components and their targets in TCMSP and using GeneCards,OMIM,DisGeNET,TTD databases to find out targets related to hyperlipidemia,we listed out key elements,common targets and input them into STRING platform to perform PPI network analysis,along with extracting essential modules by Cytoscape MCODE.Metascape was used to conduct GO and KEGG analysis,and Cytoscape3.8.0 software was utilized to build a component-target-pathway network.Finally,molecular docking was completed by Autodock tools.Results A total of 132 kinds of main effective components were screened out and 7 components including stigmasterol,beta-sitosterol,cholesterol,quercetin,sitosterol,luteolin and 3-beta-hydroxymethyllenetanshiquinone were found as shared components,which primarily acted on targets such as STAT3,AKT1,TNF,IL6,VEGFA,etc.Pathways involved were mainly focused on AGE-RAGE signaling pathway,fluid shear stress and atherosclerosis,TNF and PI3K-Akt signaling pathways.And molecular docking results proved a good combination of main effective component of SQQX granules and its most important targets.Conclusion This study preliminarily explored SQQX granules’effect on hyperlipidemia and revealed the main potential targets and pathways.

关 键 词：桑杞清眩颗粒 高脂血症 网络药理学 分子对接 靶点与通路 

分 类 号：R285.5[医药卫生—中药学]