南方农业学报2025，Vol.56Issue(10)：3005-3014,10.DOI:10.3969/j.issn.2095-1191.2025.10.001
基于网络药理学与分子对接的白茶抗炎肽挖掘及验证
Mining and validation of anti-inflammatory peptides from white tea based on network pharmacology and molecular docking
摘要
Abstract
[Objective]This study aimed to identify potential anti-inflammatory bioactive peptides from oligopeptide in white tea using network pharmacological and molecular docking approaches,validate their in vitro anti-inflammatory activity,and elucidate their underlying mechanisms and pathways,so as to provide a theoretical foundation for the high-value development and utilization of white tea.[Method]A white tea oligopeptide database was established using ultra-high performance liquid chromatography-mass spectrometry(UPLC-MS/MS),and otential bioactive peptide targets were identified via the SEA Search Server database.Inflammation-related targets were retrieved from the GeneCards,OMIM,and DisGeNET databases.A protein-protein interaction(PPI)network was established to screen core targets.KEGG sig-naling pathway enrichment analysis of key targets was performed using the Metascape database.Molecular docking vali-dated was using AutoDock 4.2.6.For in vitro validation,a lipopolysaccharide was used to induce the RAW264.7 cellular inflammation model for determinating the releases of nitric oxide(NO),tumor necrosis factor-α(TNF-α),and interleu-kin-1β(IL-1β).Western blotting was used to analyze the phosphorylation levels of key proteins in the PI3K/Akt/NF-κB signaling pathway.[Result]A total of 350 potential bioactive peptide targets and 15404 inflammation-related targets were identified,with 317 potential overlapping targets of bioactive peptides and inflammation-related diseases.Through network pharmacology screening,four key anti-inflammatory peptides(LFFPR,EECFGC,SDSETRFLR,and LFHDLPPN)and three core targets(MMP9,IL-1β,and SRC)were identified.Molecular docking revealed that LFFPR,EECFGC,SDSETRFLR,and LFHDLPPN had average binding energies of-7.3,-6.4,-7.8,and-7.7 kcal/mol,respec-tively,with the core targets,indicating strong binding affinities.KEGG signaling pathway enrichment analysis showed that the PI3K-Akt signaling pathway and the NF-κB signaling pathway were potential anti-inflammatory pathways.In vitro experiments showed that all four peptides significantly inhibited the release of nitric oxide(NO)and inflammatory factors(TNF-α,IL-1β)(P＜0.05,the same below).Western blotting revealed that SDSETRFLR and LFHDLPPN signifi-cantly down-regulated protein expressions in the PI3K/Akt/NF-κB signaling pathway.[Conclusion]Based on network pharmacological and molecular docking technologies,four key anti-inflammatory peptides are identified from white tea.Among them,SDSETRFLR and LFHDLPPN exert their anti-inflammatory effects through a dual mechanism:directly inhibiting the secretion of inflammatory mediators and cytokines,and suppressing the inflammatory cascade reaction by blocking the expression of PI3K/Akt1/NF-κB signaling pathway.Anti-inflammatory peptides in white tea is potential in preventing inflammation.关键词
白茶/抗炎肽/网络药理学/分子对接Key words
white tea/anti-inflammatory peptide/network pharmacology/molecular docking分类
农业科技引用本文复制引用
吴聪,林小青,劳致湛,游雪莲,柯炜豪,王健一,赵峰..基于网络药理学与分子对接的白茶抗炎肽挖掘及验证[J].南方农业学报,2025,56(10):3005-3014,10.基金项目
福建省自然科学基金项目(2020J01730) （2020J01730）
福建中医药大学引进人才科研启动项目(2801/701190097) （2801/701190097）
南平市建阳区第14批科技特派员项目(2025-48) Fujian Natural Science Foundation(2020J01730) （2025-48）
Talent Research Launch Project in Fujian University of Traditional Chinese Medicine(2801/701190097) （2801/701190097）
The 14th Batch of Science and Technology Commissioner Project of Jianyang District,Nanping(2025-48) （2025-48）
