基于网络药理学和分子对接技术研究清胆胶囊对胆囊结石患者血脂代谢和胆囊收缩素的影响机制研究

Study on the influence mechanism of Qingdan capsule on blood lipid metabolism and cho⁃lecystokinin in patients with gallstone based on network pharmacology and molecular doc⁃king technology

目的探讨基于网络药理学和分子对接技术研究清胆胶囊对胆囊结石患者血脂代谢和胆囊收缩素的影响机制。方法通过中药系统药理学数据库(TCMSP)获得清胆胶囊所含中药的主要化学成分,收集其相应的靶点,借助Draw Venn Diagrams工具完成交集基因的绘制,利用Gytoscape 3.7.1软件进一步确定交集基因,完成核心靶蛋白相互作用(PPI)、基因本体(GO)、京都基因和基因组百科全书(KEGG)通路的富集分析。采用Auto Dock tools 1.5.6、Auto Dock cina1.1.2完成分子对接。结果清胆胶囊主要由虎杖、陈皮、大黄中药共同组成,共收集药物有效化学成分23种,预计清胆胶囊靶点461个;通过UniProt数据库将蛋白转换为基因名,通过R软件获得32个共有靶点;GO富集分析获得条目1332个;KEGG通路富集分析提示主要参与血脂代谢和胆囊收缩素等,并伴有相关信号通路异常;借助Auto Dock tools 1.5.6、Auto Dock cina1.1.2对核心蛋白与活性成分完成分子对接。结论清胆胶囊用于胆囊结石患者中效果理想,能改善患者血脂代谢和胆囊收缩素水平,具有多成分、多靶点、多通路特点,药物中有效成分能直接作用于关键靶点,且具有良好的对接。

Objective To explore the mechanism of Qingdan capsule on blood lipid metabolism and cholecystokinin in patients with gallstone based on network pharmacology and molecular docking technology.Methods The main chemical components of the traditional Chinese medicine contained in Qingdan capsule were obtained through TCM systematic pharmacology database(TCM⁃SP),and their corresponding targets were collected.The drawing of intersection genes was completed with the help of Draw Venn Diagrams.The intersection genes were further determined using Gytoscape 3.7.1 software,and the enrichment analysis of core target protein interaction(PPI),gene ontology(GO),Kyoto gene and Encyclopedia Genome(KEGG)pathways was completed.Auto Dock tools 1.5.6 and Auto Dock cina1.1.2 are used to complete molecular docking.Results Qingdan Capsule was mainly composed of Polygonum cuspidatum,Pericarpium Citri Reticulatae and Radix et Rhizoma Rhei.23 kinds of effective chemical components were collected,and 461 targets of Qingdan Capsule were predicted;Through UniProt database,protein was converted into gene name,R 32 targets were obtained through software borrowing;1332 items were obtained by GO enrichment analysis;The enrichment analysis of KEGG pathway indicated that it was mainly involved in lipid metabolism and cholecystokinin,and as⁃sociated with abnormal signal pathways;With the help of Auto Dock tools 1.5.6 and Auto Dock cina1.1.2,the core protein and the active ingredient are docked.Conclusion Qingdan capsule has an ideal effect in the treatment of patients with gallstone.It can improve the blood lipid metabolism and the level of cholecystokinin in patients with gallstone.It has the characteristics of multi-component,multi target,and multi pathway.The effective components in the drug can directly act on key targets,and have good docking.