Identification and molecular mechanism of novel salt-enhancing peptide in crocodile hemoglobin: a combined E-tongue, molecular docking, and dynamic simulation

IF 3.5 2区农林科学 Q1 AGRICULTURE, MULTIDISCIPLINARY

Journal of the Science of Food and Agriculture Pub Date : 2025-04-19 DOI:10.1002/jsfa.14289

Linyuezhi Yan, Qian Zhang, Di Liu, Wenzhu Zhao, Zhipeng Yu

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引用次数: 0

Abstract

BACKGROUND

This study aimed to reduce salt intake without compromising food sensory properties. Novel salt-enhancing peptides were identified from crocodile hemoglobin via virtual screening and evaluated for their salt-reducing effects using molecular docking, electronic tongue analysis, and molecular dynamics simulations.

RESULTS

A total of 24 water-soluble and non-toxic peptides were obtained by virtual enzymolysis. The protein structure of human transmembrane channel-like 4 (TMC4), a novel salt taste receptor, was constructed using AlphaFold2 and applied as a receptor. The salt-reducing effect of these peptides was verified using electronic tongue analysis, in which the peptide SSDDK had a significant salt-reducing effect. Molecular docking results showed that the main force for peptide binding to the TMC4 receptor was conventional hydrogen bonding, and Arg 583, Arg330, and Glu284 were the key amino acid residues for its binding. Molecular dynamics simulations also verified the stability of peptide-receptor binding.

CONCLUSION

Abstract Image

查看原文本刊更多论文

鳄鱼血红蛋白中新型增盐肽的鉴定及其分子机制：结合e舌、分子对接和动态模拟。

背景：本研究旨在在不影响食物感官特性的情况下减少盐的摄入量。通过虚拟筛选从鳄鱼血红蛋白中鉴定出新的增盐肽，并利用分子对接、电子舌分析和分子动力学模拟对其减盐效果进行了评价。结果：虚拟酶解共获得24个水溶性无毒肽。利用AlphaFold2构建了新型盐味受体人跨膜通道样4 （TMC4）的蛋白结构并应用于盐味受体。通过电子舌分析验证了这些肽的降盐作用，其中SSDDK具有显著的降盐作用。分子对接结果表明，肽与TMC4受体结合的主要力量是常规氢键，Arg 583、Arg330和Glu284是其结合的关键氨基酸残基。分子动力学模拟也验证了肽受体结合的稳定性。结论：从鳄鱼血红蛋白中提取的肽SSDDK可提高咸味，减少钠盐的使用。©2025化学工业协会。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of the Science of Food and Agriculture 工程技术-农业综合

CiteScore

8.10

自引率

4.90%

发文量

634

审稿时长

3.1 months

期刊介绍： The Journal of the Science of Food and Agriculture publishes peer-reviewed original research, reviews, mini-reviews, perspectives and spotlights in these areas, with particular emphasis on interdisciplinary studies at the agriculture/ food interface. Published for SCI by John Wiley & Sons Ltd. SCI (Society of Chemical Industry) is a unique international forum where science meets business on independent, impartial ground. Anyone can join and current Members include consumers, business people, environmentalists, industrialists, farmers, and researchers. The Society offers a chance to share information between sectors as diverse as food and agriculture, pharmaceuticals, biotechnology, materials, chemicals, environmental science and safety. As well as organising educational events, SCI awards a number of prestigious honours and scholarships each year, publishes peer-reviewed journals, and provides Members with news from their sectors in the respected magazine, Chemistry & Industry . Originally established in London in 1881 and in New York in 1894, SCI is a registered charity with Members in over 70 countries.