Dual function antioxidant and anti-inflammatory fish maw peptides: Isolation and structure-activity analysis via tandem molecular docking and quantum chemical calculation

IF 5.4 2区医学 Q2 MATERIALS SCIENCE, BIOMATERIALS

ACS Biomaterials Science & Engineering Pub Date : 2024-11-09 DOI:10.1016/j.foodchem.2024.141970

Elliot Mubango, Zixin Fu, Peipei Dou, Yuqing Tan, Yongkang Luo, Liang Chen, Kefeng Wu, Hui Hong

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Abstract

The structure–function relationship of gastrointestinal tract digestion-derived fish maw peptides remains largely unknown. This study aims to elucidate the active sites and cellular bioactivities of these peptides through molecular docking (MD), density functional theory (DFT) computations, in silico bioinformatic analysis, and in cellulo Caco-2 cell studies. In silico screening identified 29 non-toxic, non-allergenic, and water-soluble peptides. Seven peptides exhibited favorable binding to the Keap1-Kelch (2FLU) and TNF-α (2AZ5) proteins. Specifically, peptides WIDPNQG, GFPGER, and FLLFRQ demonstrated the highest electron affinities and smallest HOMO-LUMO energy gaps, suggesting strong free-radical scavenging potential. Both DFT and ex situ MD confirmed the active sites of the seven peptides. The guanidinium group was the dominant active site on six peptides. The isolated peptides improved cellular redox balance, reduced malonaldehyde, and suppressed inflammatory cytokines. This study confirmed DFT computations as a novel tool for elucidating the structure-function relationship of food-derived peptides.

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具有抗氧化和抗炎双重功能的鱼肚肽：通过串联分子对接和量子化学计算进行分离和结构活性分析

胃肠道消化衍生的鱼肚肽的结构与功能关系在很大程度上仍然未知。本研究旨在通过分子对接（MD）、密度泛函理论（DFT）计算、硅学生物信息分析和细胞内 Caco-2 细胞研究，阐明这些多肽的活性位点和细胞生物活性。硅学筛选确定了 29 种无毒、无致敏性、可溶于水的多肽。其中七种肽表现出与 Keap1-Kelch (2FLU) 和 TNF-α (2AZ5) 蛋白的良好结合。具体来说，肽 WIDPNQG、GFPGER 和 FLLFRQ 的电子亲和力最高，HOMO-LUMO 能隙最小，这表明它们具有很强的清除自由基的潜力。DFT 和原位 MD 都证实了这七种肽的活性位点。胍基是六种肽的主要活性位点。分离出的多肽改善了细胞氧化还原平衡，降低了丙二醛，抑制了炎症细胞因子。这项研究证实了 DFT 计算是阐明食物中多肽结构与功能关系的一种新工具。

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来源期刊

ACS Biomaterials Science & Engineering Materials Science-Biomaterials

CiteScore

10.30

自引率

3.40%

发文量

413

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