液质联用-网络药理-分子对接技术对加味过敏煎干预特应性皮炎的机制研究

目的 基于超高效液相色谱-质谱、网络药理学及分子对接技术,探索加味过敏煎治疗特应性皮炎(AD)的作用机制。方法 使用超高效液相色谱-质谱方法对加味过敏煎冻干粉及含药血清进行分析,获取加味过敏煎入血成分。SwissTargetPrediction数据库获取加味过敏煎入血成分的靶点,通过检索GeneCards、DisGeNET及OMIM数据库得到AD疾病靶点。Cytoscape 3.9.1软件构建“成分-靶点”及蛋白质互作网络。DAVID数据库对交集靶点进行基因本体(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。AutoDock软件对排名前5的活性成分与核心靶点进行分子对接验证。结果 共获得57个加味过敏煎入血成分,检索到807个入血成分靶点,2 067个AD靶点,287个交集靶点,筛选出31个核心靶点。KEGG分析主要富集在TNF、JAK-STAT、FcεRI等信号通路。分子对接显示,加味过敏煎活性成分可与核心靶点自发结合。结论 加味过敏煎治疗AD的主要活性成分可能为3-甲基丁酸苯甲酯、肠内酯、荜茇酰胺、镰叶芹二醇、诺米林等,这些活性成分通过作用于STAT3、SR...

Mechanism Study on the Intervention of Modified Allergic Decoction in Atopic Dermatitis by Liquid chromatography-mass spectrometry Network Pharmacology Molecular Docking Technology

Ohjective To explore the mechanism of Modified Guomin Decoction in the treatment of atopic dermatitis (AD)based on ultra-high performance liquid chromatography-quadrupole-electrostatic orbitrap mass spectrometry (UHPLC- QE-MS),network pharmacology and molecular docking methods. Methods UHPLC-QE-MS was used to analyze the lyophilized powder and drug-containing serum of Modified Guomin Decoction to determin its components absorbed into blood. The targets of the absorbed components of Modified Guomin Decoction in blood were screened by using Swiss TargetPrediction database.And the disease targets of AD were obtained by searching GeneCards,DisGeNET,and Online Mendelian Inheritance in Man(OMIM)databases.The "component-target"and protein-protein interaction(PPI)networks were built using Cytoscape 3.9.1.Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG)pathway enrichment analysis of the cross-targets were performed by using the DAVID database.And molecular docking validation of the first five active components with the core targets was carried out using AutoDock software. Results A total of 57 absorbed components of Modified Guomin Decoction in blood were obtained,and 807 targets of the components,2 067 targets of AD,and 287 cross-targets were retrieved,and finally 31 core targets were found.KEGG analysis revealed that the core targets mainly enriched in pathways such as TNF,JAK-STAT and FceRI.And molecular docking validation showed that the active components in Modified Guomin Decoction spontaneously binded to the core targets. Conclusion The main active components in Modified Guomin Decoction for the treatment of AD maybe benzyl 3-methylbutyrate,enterolactone, wicker amide,sicklepodiol,nandrolimus,etc,which exert their interventional effects on AD by acting on targets such as STAT3,SRC,PIK3R1,AKT1 and MAPK1,and on signaling pathways such as TNF,JAK-STAT and FceRI.