In-depth investigation of the interaction between quercetin and myoglobin: A combined spectroscopy, molecular docking, and molecular dynamics simulation approach

IF 6.6 1区农林科学 Q1 FOOD SCIENCE & TECHNOLOGY

LWT - Food Science and Technology Pub Date : 2025-10-01 DOI:10.1016/j.lwt.2025.118552

Yupei Sun , Yanhui Yi , Yaxi Xu , Xiangyang Zhang , Feng Zhao , Jianzeng Xin , Sheng Liu

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引用次数: 0

Abstract

Myoglobin is a key factor affecting meat color. Previous studies have been carried out on quercetin in regulating the redox state of myoglobin and retaining meat color. Based on this, multi-spectroscopic analysis combined with molecular docking and molecular dynamics simulation, were used to explore the interaction between quercetin and myoglobin. The results showed that the interaction between quercetin and myoglobin was mainly driven by van der Waals force and hydrogen bond, and the process was a spontaneous exothermic reaction. This interaction changed the inherent structure of myoglobin, improved its antioxidant activity and thermal stability, and reduced surface hydrophobicity and solubility. In this study, the interaction mechanism between quercetin and myoglobin was elucidated in detail from the molecular level, which may provide a strong scientific information for the use of quercetin in meat processing to maintain meat color stability and develop high-quality and attractive meat products.

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深入研究槲皮素和肌红蛋白之间的相互作用：结合光谱，分子对接和分子动力学模拟方法

肌红蛋白是影响肉色的关键因素。以前的研究已经进行了槲皮素在调节肌红蛋白的氧化还原状态和保持肉的颜色。在此基础上，采用多光谱分析结合分子对接和分子动力学模拟，探讨槲皮素与肌红蛋白的相互作用。结果表明，槲皮素与肌红蛋白的相互作用主要由范德华力和氢键驱动，过程为自发放热反应。这种相互作用改变了肌红蛋白的固有结构，提高了其抗氧化活性和热稳定性，降低了表面疏水性和溶解度。本研究从分子水平上详细阐明了槲皮素与肌红蛋白的相互作用机制，为槲皮素在肉类加工中的应用提供有力的科学依据，以保持肉色的稳定性，开发出高品质、有吸引力的肉制品。

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

LWT - Food Science and Technology 工程技术-食品科技

CiteScore

11.80

自引率

6.70%

发文量

1724

审稿时长

65 days

期刊介绍： LWT - Food Science and Technology is an international journal that publishes innovative papers in the fields of food chemistry, biochemistry, microbiology, technology and nutrition. The work described should be innovative either in the approach or in the methods used. The significance of the results either for the science community or for the food industry must also be specified. Contributions written in English are welcomed in the form of review articles, short reviews, research papers, and research notes. Papers featuring animal trials and cell cultures are outside the scope of the journal and will not be considered for publication.