基于虚拟筛选、分子对接和细胞模型筛选乌鳢源抗炎肽

doi:10.7506/spkx1002-6630-20240509-054

食品科学 ›› 2024, Vol. 45 ›› Issue (24): 100-107.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

相欢，路美明，陈胜军，黄卉，胡晓，赵永强，魏涯

（1.中国水产科学研究院南海水产研究所，农业农村部水产品加工重点实验室，国家水产品加工技术研发中心，广东广州 510300；2.三亚热带水产研究院，海南省深远海渔业资源高效利用与加工重点实验室，海南三亚 572018）

出版日期:2024-12-25 发布日期:2024-12-06
基金资助:
广州市科技计划项目（2023E04J1275）；中国水产科学研究院创新团队项目（2023TD74）

Discovery of Anti-inflammatory Peptides from Channa argus Using Virtual Screening, Molecular Docking, and Cell Model

XIANG Huan, LU Meiming, CHEN Shengjun, HUANG Hui, HU Xiao, ZHAO Yongqiang, WEI Ya

(1. Key Laboratory of Aquatic Product Processing, Ministry of Agriculture and Rural Affairs, National R&D Center for Aquatic Product Processing, South China Sea Fisheries Research Institute, Chinese Academy of Fishery Sciences, Guangzhou 510300, China; 2. Key Laboratory of Efficient Utilization and Processing of Marine Fishery Resources of Hainan Province, Sanya Tropical Fisheries Research Institute, Sanya 572018, China)

Online:2024-12-25 Published:2024-12-06

摘要/Abstract

摘要： 本研究以Toll样受体（Toll-like receptors，TLR）2和TRL4为靶点，采用虚拟酶解筛选乌鳢源抗炎肽的最佳水解酶，结合理化性质预测、分子对接和细胞模型筛选乌鳢源抗炎肽，并阐释其作用机制。结果显示，木瓜蛋白酶水解出的109 条活性肽均无毒，从中筛选出34 条水溶性强的肽段进行ADMET性质分析。多肽KF、PR、NC、YR、WEL、QWWR、DEECWF与TRL2和TRL4的结合具有较高的亲和力，且主要是通过氢键与受体蛋白结合。乌鳢活性肽能够显著提高RAW264.7巨噬细胞的细胞活力，并且能够抑制脂多糖诱导的细胞中NO及炎症因子（肿瘤坏死因子α、白细胞介素-1β和白细胞介素6）的过度分泌，结果表明筛选出的乌鳢活性肽具有抗炎活性。本研究揭示了乌鳢抗炎肽与TLR2或TLR4靶点的互作机制，可为乌鳢活性肽的免疫调控机制研究提供理论支撑。

关键词: 乌鳢；抗炎肽；虚拟筛选；分子对接；细胞模型

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.

Key words: Channa argus; anti-inflammatory peptides; virtual screening; molecular docking; cell model

中图分类号:

TS209

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.

XIANG Huan, LU Meiming, CHEN Shengjun, HUANG Hui, HU Xiao, ZHAO Yongqiang, WEI Ya. Discovery of Anti-inflammatory Peptides from Channa argus Using Virtual Screening, Molecular Docking, and Cell Model[J]. FOOD SCIENCE, 2024, 45(24): 100-107.

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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

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