Preparation, identification, and molecular docking of novel elastase inhibitory peptide from walnut (Juglans regia L.) meal

IF 4.1 Q2 FOOD SCIENCE & TECHNOLOGY

Food Chemistry Molecular Sciences Pub Date : 2022-12-30 DOI:10.1016/j.fochms.2022.100139

Yu Xiong , Peng Peng , Shi-Jia Chen, Min Chang, Qian Wang, Sheng-Nan Yin, Di-Feng Ren

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引用次数: 2

Abstract

This study aimed to isolate bioactive peptides with elastase inhibitory activity from walnut meal via ultrasonic enzymatic hydrolysis. The optimal hydrolysis conditions of walnut meal protein hydrolysates (WMPHs) were obtained by response surface methodology (RSM), while a molecular weight of<3 kDa fraction was analyzed by LC-MS/MS, and 556 peptides were identified. PyRx virtual screening and Autodock Vina molecular docking revealed that the pentapeptide Phe-Phe-Val-Pro-Phe (FFVPF) could interact with elastase primarily through hydrophobic interactions, hydrogen bonds, and π-sulfur bonds, with a binding energy of −5.22 kcal/mol. The verification results of inhibitory activity showed that FFVPF had better elastase inhibitory activity, with IC₅₀ values of 0.469 ± 0.01 mg/mL. Furthermore, FFVPF exhibited specific stability in the gastric environment. These findings suggest that the pentapeptide FFVPF from defatted walnut meal could serve as a potential source of elastase inhibitors in the food, medical, and cosmetics industries.

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新型核桃粕弹性酶抑制肽的制备、鉴定及分子对接

本研究旨在通过超声波酶法从核桃粕中分离出具有弹性酶抑制活性的生物活性肽。利用响应面法(RSM)确定了核桃粕蛋白水解物(WMPHs)的最佳水解条件，并利用LC-MS/MS对分子量为3kda的核桃粕蛋白水解物进行了分析，共鉴定出556个肽段。PyRx虚拟筛选和Autodock Vina分子对接表明，五肽Phe-Phe-Val-Pro-Phe (FFVPF)主要通过疏水相互作用、氢键和π-硫键与弹性酶相互作用，结合能为−5.22 kcal/mol。抑制活性验证结果表明，FFVPF具有较好的弹性酶抑制活性，IC50值为0.469±0.01 mg/mL。此外，FFVPF在胃环境中表现出特定的稳定性。这些发现表明，从脱脂核桃粕中提取的五肽FFVPF可以作为食品、医疗和化妆品行业中弹性酶抑制剂的潜在来源。

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来源期刊

Food Chemistry Molecular Sciences Agricultural and Biological Sciences-Food Science

CiteScore

6.00

自引率

0.00%

发文量

审稿时长

82 days

期刊介绍： Food Chemistry: Molecular Sciences is one of three companion journals to the highly respected Food Chemistry. Food Chemistry: Molecular Sciences is an open access journal publishing research advancing the theory and practice of molecular sciences of foods. The types of articles considered are original research articles, analytical methods, comprehensive reviews and commentaries. Topics include: Molecular sciences relating to major and minor components of food (nutrients and bioactives) and their physiological, sensory, flavour, and microbiological aspects; data must be sufficient to demonstrate relevance to foods and as consumed by humans Changes in molecular composition or structure in foods occurring or induced during growth, distribution and processing (industrial or domestic) or as a result of human metabolism Quality, safety, authenticity and traceability of foods and packaging materials Valorisation of food waste arising from processing and exploitation of by-products Molecular sciences of additives, contaminants including agro-chemicals, together with their metabolism, food fate and benefit: risk to human health Novel analytical and computational (bioinformatics) methods related to foods as consumed, nutrients and bioactives, sensory, metabolic fate, and origins of foods. Articles must be concerned with new or novel methods or novel uses and must be applied to real-world samples to demonstrate robustness. Those dealing with significant improvements to existing methods or foods and commodities from different regions, and re-use of existing data will be considered, provided authors can establish sufficient originality.