基于网络药理学及分子对接技术探讨绞股蓝防治肥胖的作用机制

目的:通过网络药理学及分子对接技术揭示绞股蓝防治肥胖的物质基础及潜在作用机制.方法:使用TCMSP数据库结合文献补充筛选绞股蓝活性成分;使用Pubchem、Swiss target prediction数据库收集绞股蓝活性成分作用靶点;使用GeneCards、OMIM、DurgBank数据库荻取肥胖疾病靶点.取绞股蓝作...

Mechanism of Gynostemma pentaphyllum on Prevention and Treatment of Obesity Based on Network Pharmacology and Molecular Docking Technology

Objective:The study revealed the material basis and potential mechanism of Gynostemma pentaphyllum for preventing obesity through network pharmacology and molecular docking technology.Methods:Using TCMSP database combined with literatures to supplement the screening of active ingredients.Using Pubchem and Swiss target prediction databases to collect the targets of active ingredients of Gynostemma pentaphyllum.Using GeneCards,OMIM and DurgBank databases to obtain obesity targets.Taking the intersection of Gynostemma pentaphyllum action targets and disease targets as Gynostemma pentaphyllum prevention and treatment targets for obesity,and using Cytoscape 3.7.2 software to construct a drug-compound-target network.The STRING database was used to construct a target protein interaction PPI network to screen core targets,Discovery Studio 3.5 was used to docks the selected core targets with the active ingredient molecules,DAVID database performs GO enrichment and KEGG pathway annotation analysised on intersection targets,and built a component-target-pathway interaction network model based on the above results.Results:A total of 16 compounds including quercetin,3'-methyleriodictyol,ginsenoside f2,and gypenoside XXVIII were selected as the material basis for the prevention and treatment of obesity in Gynostemma pentaphyllum,and 107 targets for the treatment of obesity,including STAT3,AKT1,VEGFA,SRC,EGFR,MAPK3 and other 38 key targets.The results of molecular docking showed that the top 6 core targets of PPI had good binding activities with the corresponding compounds 3'-methyleriodictyol,Rhamnazin,Ruvoside,Spinasterol,ginsenoside f2,CLR,quercetin,Gypenoside XXVIII,speculate on these components may be the main pharmacodynamic components.GO analysis showed that the prevention and treatment of obesity by Gynostemma pentaphyllum mainly involved biological processes such as cell growth,proliferation and metabolic processes,molecular functions such as enzyme binding,protein binding,cellular components such as nucleus and cytoplasm.KEGG pathway enrichment results showed that pathway involving cancer signaling pathways,proteoglycan pathways in cancer,PI3K-Akt signaling pathways,and HIF-1 signaling pathways.Conclusion:This study initially revealed that Gynostemma pentaphyllum could affect the proliferation and differentiation of adipocytes,glucose and lipid metabolism,and maintain body homeostasis through multiple components,multiple targets,and multiple pathways to achieve obesity prevention and treatment,would provide a basis for further research on the effective ingredients and molecular mechanisms.