基于网络药理学对发花茶梗活性成分的预测分析

何淏天; 肖娟娟; 汤依钰; 罗密; 刘仲华; 禹利君

doi:10.13305/j.cnki.jts.2024.04.010

茶叶科学 >

2024 , Vol. 44 >Issue 4: 665 - 682

DOI: https://doi.org/10.13305/j.cnki.jts.2024.04.010

研究报告

基于网络药理学对发花茶梗活性成分的预测分析

何淏天 ,
肖娟娟 ,
汤依钰 ,
罗密 ,
刘仲华 ,
禹利君

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1.湖南农业大学茶学教育部重点实验室,湖南长沙 410128;
2.国家植物功能成分利用工程技术研究中心,湖南长沙 410128;
3.植物功能成分利用省部共建协同创新中心,湖南长沙 410128;
4.农业农村部园艺作物基因资源评价利用重点实验室,湖南长沙 410128

何淏天,男,硕士研究生,主要从事茶叶加工及功能成分研究。

收稿日期: 2024-04-16

修回日期: 2024-07-06

网络出版日期: 2024-09-03

基金资助

湖南省科技厅重点研发计划（2024JK2153）、湖南省科技厅重大专项（2021NK1020）、湖南省高新技术产业科技创新引领计划（2021GK4019）、国家现代农业产业技术体系（CARS-19）

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

HE Haotian ,
XIAO Juanjuan ,
TANG Yiyu ,
LUO Mi ,
LIU Zhonghua ,
YU Lijun

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1. Key Lab of Education Ministry of Hunan Agricultural University for Tea Science, Changsha 410128, China;
2. National Research Center of Engineering and Technology for Utilization of Botanical Functional Ingredients, Changsha 410128, China;
3. Co-Innovation Center of Education Ministry for Utilization of Botanical Functional Ingredients, Changsha 410128, China;
4. Key Laboratory for Evaluation and Utilization of Gene Resources of Horticultural Crops, Ministry of Agriculture and Rural Affairs of China, Changsha 410128, China

Received date: 2024-04-16

Revised date: 2024-07-06

Online published: 2024-09-03

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摘要

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。

关键词： 冠突曲霉LJSC.2006; 茶梗; 非靶向代谢组学; 网络药理学

本文引用格式

何淏天 , 肖娟娟 , 汤依钰 , 罗密 , 刘仲华 , 禹利君 . 基于网络药理学对发花茶梗活性成分的预测分析[J]. 茶叶科学, 2024 , 44(4) : 665 -682 . DOI: 10.13305/j.cnki.jts.2024.04.010

Abstract

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.

Key words： Aspergillus cristatus LJSC.2006; tea stem; non-targeted metabolomics; network pharmacology

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