食品科学2024，Vol.45Issue(24)：100-107,8.DOI:10.7506/spkx1002-6630-20240509-054
基于虚拟筛选、分子对接和细胞模型筛选乌鳢源抗炎肽
Discovery of Anti-inflammatory Peptides from Channa argus Using Virtual Screening,Molecular Docking,and Cell Model
摘要
Abstract
The purpose of this study was to screen potential anti-inflammatory peptides from Channa argus.Toll-like receptor(TLR)2 and TLR4 were chosen as the target proteins.Virtual hydrolysis was used to select the best enzyme for obtaining bioactive peptides from C.argus proteins.Anti-inflammatory peptides were selected by the combined use of physicochemical prediction,molecular docking,and a cell model,and their mechanisms of action were elucidated.The results showed that 109 bioactive peptides obtained with papain were not toxic,from which 34 highly water-soluble peptides were selected for analysis of adsorption,distribution,metabolism,excretion and toxicity(ADMET)properties.Peptides KF,PR,NC,YR,WEL,QWWR and DEECWF exhibited high-affinity binding to TRL2 and TRL4 mainly through hydrogen bonding.These peptides were found to increase cell viability and inhibit the overproduction of nitric oxide(NO)and inflammatory factors(tumor necrosis factor-α(TNF-α),interleukin(IL)-1β and IL-6)in lipopolysaccharide(LPS)-induced RAW264.7 cells,indicating their anti-inflammatory activity.This study revealed the interaction mechanism between the anti-inflammatory peptides and TLR2 or TLR4 targets and provides theoretical support for understanding the mechanism underlying the immunoregulatory effect of bioactive peptides from C.argus.关键词
乌鳢/抗炎肽/虚拟筛选/分子对接/细胞模型Key words
Channa argus/anti-inflammatory peptides/virtual screening/molecular docking/cell model分类
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相欢,路美明,陈胜军,黄卉,胡晓,赵永强,魏涯..基于虚拟筛选、分子对接和细胞模型筛选乌鳢源抗炎肽[J].食品科学,2024,45(24):100-107,8.基金项目
广州市科技计划项目(2023E04J1275) （2023E04J1275）
中国水产科学研究院创新团队项目(2023TD74) （2023TD74）
