The interaction mechanism between zein and folic acid in alkaline aqueous solutions: An experimental and molecular simulation study

IF 3 3区农林科学 Q2 FOOD SCIENCE & TECHNOLOGY

Food Quality and Safety Pub Date : 2023-12-10 DOI:10.1093/fqsafe/fyad064

Jun Zhu, Yiling Yao, Yuying Liao, Lala Cai, Wenqi Zhang, Nuo Hong, Wenlin Sun, Chunhua Xiong, Lanying Yao

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Abstract

Folic acid (FA) is a vitamin that is not very soluble in water and is sensitive to the environment. Therefore, it is important to find suitable carriers for it. This research looked into how zein interacts with folic acid in alkaline aqueous solutions using experiments, molecular docking, and molecular dynamics simulation. Fluorescence spectroscopy showed that zein's quenching by folic acid was mainly static, and the main driving force behind this interaction was van der Waals forces and hydrogen bonds. The formation of zein-folic acid complexes was confirmed by ultraviolet-visible spectroscopy, Fourier transform infrared spectroscopy, and circular dichroism spectroscopy. The results also showed that the structure of zein changed when it interacted with folic acid. Dynamic light scattering analysis revealed that the addition of folic acid caused proteins to aggregate. The aggregates of complexes had an irregular shape and were large, as observed under scanning electron microscopy and transmission electron microscopy. Molecular simulation was used to further investigate the interaction mechanisms. According to the findings, the folic acid molecule interacted with zein in a shallow recess near the protein surface. The dominant forces at play in the zein-folic acid interaction were van der Waals forces and electrostatic forces, including hydrogen bonding. This study exemplifies the interaction folic acid with zein in alkaline aqueous solutions and sheds light on how zein can be used as a carrier for folic acid.

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玉米蛋白与叶酸在碱性水溶液中的相互作用机制：实验和分子模拟研究

叶酸(FA)是一种不易溶于水的维生素，对环境很敏感。因此，为它寻找合适的载体是很重要的。本研究通过实验、分子对接和分子动力学模拟等方法研究了玉米蛋白与叶酸在碱性水溶液中的相互作用。荧光光谱分析表明，叶酸对玉米蛋白的猝灭作用主要是静态的，这种相互作用的主要驱动力是范德华力和氢键。通过紫外可见光谱、傅里叶变换红外光谱和圆二色光谱证实了玉米素叶酸配合物的形成。结果还表明，与叶酸相互作用时，玉米蛋白的结构发生了变化。动态光散射分析表明，叶酸的加入导致蛋白质聚集。在扫描电镜和透射电镜下观察到，复合物的聚集体形状不规则，体积较大。通过分子模拟进一步研究了相互作用机制。根据研究结果，叶酸分子与玉米蛋白在蛋白质表面附近的浅凹槽中相互作用。在玉米蛋白-叶酸相互作用中起主导作用的力是范德华力和静电力，包括氢键。本研究举例说明了叶酸与玉米蛋白在碱性水溶液中的相互作用，并揭示了玉米蛋白如何作为叶酸的载体。

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

Food Quality and Safety FOOD SCIENCE & TECHNOLOGY-

CiteScore

7.20

自引率

1.80%

发文量

审稿时长

5 weeks

期刊介绍： Food quality and safety are the main targets of investigation in food production. Therefore, reliable paths to detect, identify, quantify, characterize and monitor quality and safety issues occurring in food are of great interest. Food Quality and Safety is an open access, international, peer-reviewed journal providing a platform to highlight emerging and innovative science and technology in the agro-food field, publishing up-to-date research in the areas of food quality and safety, food nutrition and human health. It promotes food and health equity which will consequently promote public health and combat diseases. The journal is an effective channel of communication between food scientists, nutritionists, public health professionals, food producers, food marketers, policy makers, governmental and non-governmental agencies, and others concerned with the food safety, nutrition and public health dimensions. The journal accepts original research articles, review papers, technical reports, case studies, conference reports, and book reviews articles.