基于网络药理学对发花茶梗活性成分的预测分析

Prediction and Analysis of Active Components in Tea Stem Fermented Product Based on Network Pharmacology

茶梗对茯茶发花的感官品质产生明显影响,为探究茯茶中发花茶梗的活性成分及作用靶点,通过纯化的冠突曲霉菌LJSC.2006(GenBank accession number:MZ147020)对茶梗发花,以非靶向代谢组学(LC-MS/MS)、网络药理学进行预测分析,运用分子对接验证。基于偏最小二乘判别分析(OPLS-DA)筛选获得发花茶梗与原茶梗的非靶向代谢组学差异代谢产物295种,其中碳水化合物41种、有机酸37种、酚类及其衍生物33种、萜类化合物27种、胺类26种、含氮杂环化合物24种、酯类21种、糖苷类19种、黄酮及其衍生物15种、氨基酸及其衍生物14种、类固醇及其衍生物9种、生物碱9种、酚酸6种、香豆素及其衍生物6种、儿茶素及其衍生物1种和其他7种。网络药理学分析结果表明,发花茶梗有16个潜在活性成分,作用于248个靶点,通过蛋白质互作(PPI)筛选得到13个潜在核心靶点。根据分子对接结果,初步预测香豆雌酚、高良姜素、木犀草素和藏红花酸是发花茶梗的主要核心活性成分。EGFR、ESR1、SRC和PTGS2是发花茶梗作用的主要核心靶点。

Tea stem has a significant impact on the sensory quality for Fucha fermentation product.To explore the active ingredients and targets of tea stems in Fucha,Aspergillus cristatus LJSC.2006(GenBank accession number:MZ147020)was used to ferment tea stem and obtain the end products.Non-targeted metabolomics(LC-MS/MS),network pharmacology,and molecular docking were used to verify the experimental results.Based on partial least squares discriminant analysis(OPLS-DA),295 kinds of non-targeted metabolites with differential expression between the fermented tea stem and raw tea stem were identified,including 41 carbohydrates,37 organic acids,33 phenols and derivatives,27 terpenoids,26 amines,24 nitrogen-containing heterocyclic compounds,21 esters,19 glyeosides,15 flavonoids and derivatives,14 amino acids and derivatives,9 steroids and derivatives,9 alkaloids,6 phenolic acids,6 coumarins and derivatives,1 catechin and derivatives and 7 others.The network pharmacological analysis show that there were 16 potential active ingredients acting on 248 targets,and 13 potential central targets were obtained through Protein-Protein Interaction(PPI)screening.According to the results of molecular docking,coumestrol,galangin,luteolin and crocetin were the main central active ingredients.EGFR,ESR1,SRC and PTGS2 were the main targets of tea stem fermented by Aspergillus cristatus.