本研究旨在通过网络药理学的方法，解析喻氏凉茶清热解毒的关键靶点及分子作用机制。通过TCMSP数据库挖掘获得喻氏凉茶中药材的有效成分，运用Uniprot和GeneCards数据库获得与药效成分互作的炎症靶点基因，对交集靶点进行GO功能富集分析以及KEGG信号通路分析。利用Cytoscape3。7。2软件构建"药材-成分-靶点"网络关系图。通过STRING平台构建蛋白-蛋白互作网络(Protein-protein interaction，PPI)，利用Cytoscape 3。7。2进行拓扑分析，确定喻氏凉茶抗炎的核心靶点。利用AutoDockTools-1。5。7将喻氏凉茶抗炎核心靶点与对应的药物有效成分进行分子对接，运用Discovery Studio 2019可视化。从喻氏凉茶10种药材中共获得139种有效成分，297个作用靶点基因。PPI互作网络的核心靶点为肿瘤坏死因子(TNF)、过氧化物酶体增殖受体(PPARG)、血管内皮生长因子A(VEGFA)、丝裂原活化蛋白激酶3(MAPK3)、过氧化氢酶(CAT)、信号传导及转录激活蛋白3(STAT3)。GO功能富集分析与KEGG信号通路分析表明，靶点基因涉及876个生物过程，83个分子功能、36个细胞组分以及119条通路。分子对接结果表明，核心靶点与相应的有效成分有结合活性。本研究初步探究了喻氏凉茶抗炎的多成分、多靶点、多通路的作用机制，为解析喻氏凉茶清热解毒功效提供了理论支撑，为后续的深入开发利用奠定了基础。
Interpretation of the Mechanism of Yu's Herbal Tea in the Treatment of In-flammation based on Network Pharmacology and MolecularDocking
This paper aims to analyze the key targets and molecular mechanisms of Yu's herbal tea in clearing heat and detoxifying by means of network pharmacology.The active ingredients of Yu's herbal tea were obtained by mining the TCMSP database,and the inflammatory target genes interacting with the medicinal ingredients were obtained by using Uniprot and GeneCards databases,and GO function enrich-ment analysis and KEGG signaling pathway analysis were performed on the intersection targets.Cytoscape 3.7.2 software was used to con-struct the network diagram of"medicine-component-target".The protein-protein interaction(PPI)network was constructed by the String platform,and topological analysis was carried out on Cytoscape 3.7.2 to determine the core anti-inflammatory targets of Yu's herbal tea.AutoDockTools-1.5.7 was used to perform molecular docking between Yu's herbal tea anti-inflammatory core target and corresponding drug active ingredients,and visualization was conducted by Discovery Studio 2019.A total of 139 active ingredients and 297 target genes were obtained from 10 medicinal materials of Yu's herbal tea.The core targets of the PPI interaction network are tumor necrosis factor(TNF),peroxisome proliferating receptor(PPARG),vascular endothelial growth factor A(VEGFA),mitogen-activated protein kinase 3(MAPK3),peroxisome Hydrogenase(CAT),signal transduction and activator of transcription 3(STAT3),GO function enrichment analysis and KEGG signaling pathway analysis showed that target genes were involved in 876 biological processes,83 molecular functions,36 cellular compon-ents and 119 pathways,and the molecular docking results show that the core target and the corresponding active ingredient have a binding en-ergy of less than-4.25 kJ/mol,accounting for 91.6％of the total,which showing good binding activity.This study preliminaries explored the multi-component,multi-target and multi-pathway action mechanism of Yu's herbal tea's anti-inflammatory,providing theoretical support for the analysis of Yu's herbal tea's heat-clearing and detoxification effect,and laying a foundation for further development and utilization.
万方数据
维普
