食物香气分子的结构-阈值关系:来自s曲线方法、分子对接和动力学模拟的见解。

IF 7 2区 农林科学 Q1 FOOD SCIENCE & TECHNOLOGY
Current Research in Food Science Pub Date : 2025-05-12 eCollection Date: 2025-01-01 DOI:10.1016/j.crfs.2025.101073
Jingtao Wang, Chenglei Zhang, Jiancai Qian, Shan Wang, Wu Fan, Qingzhao Shi, Jian Mao, Jianping Xie, Qidong Zhang, Guobi Chai
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引用次数: 0

摘要

本研究采用综合s曲线分析、分子对接和动力学模拟等方法研究芳香化合物的结构-气味阈值关系。分子对接发现,气味阈值与结合能无关,但对结构变化敏感,结构变化改变了受体相互作用模式:丁香酚与SER183形成氢键,而其异构体异丁香酚优先与TYR260结合。同样,苯乙醇建立了TYR278氢键,而苯乙醛没有。分子动力学模拟发现,氢键稳定性和受体构象柔韧性是阈值决定因素,氢键越稳定,构象柔韧性越大,检测阈值越低。这些发现建立了分子结构特征与气味阈值之间的预测框架,同时阐明了配体-受体相互作用机制,为合理的风味设计和感官调节策略提供了理论基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structure-threshold relationship in food aroma molecules: Insights from S-curve method, molecular docking, and dynamics simulations.

This study investigates structure-odor threshold relationships of aroma compounds using integrated S-curve analysis, molecular docking, and dynamics simulations. Molecular docking revealed odor thresholds were independent of binding energies but sensitive to structural variations, which altered receptor interaction pattern: eugenol formed hydrogen bonds with SER183, while its isomer isoeugenol preferentially bound TYR260. Similarly, phenylethyl alcohol established TYR278 hydrogen bonding absent in phenylethyl aldehyde. Molecular dynamics simulations identified hydrogen bond stability and receptor conformational flexibility as threshold determinants, exhibiting more stable hydrogen bonds and greater conformational flexibility displayed lower detection thresholds. These findings establish a predictive framework linking molecular structural features to odor thresholds while elucidating ligand-receptor interaction mechanisms, providing theoretical foundations for rational flavor design and sensory modulation strategies.

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来源期刊
Current Research in Food Science
Current Research in Food Science Agricultural and Biological Sciences-Food Science
CiteScore
7.40
自引率
3.20%
发文量
232
审稿时长
84 days
期刊介绍: Current Research in Food Science is an international peer-reviewed journal dedicated to advancing the breadth of knowledge in the field of food science. It serves as a platform for publishing original research articles and short communications that encompass a wide array of topics, including food chemistry, physics, microbiology, nutrition, nutraceuticals, process and package engineering, materials science, food sustainability, and food security. By covering these diverse areas, the journal aims to provide a comprehensive source of the latest scientific findings and technological advancements that are shaping the future of the food industry. The journal's scope is designed to address the multidisciplinary nature of food science, reflecting its commitment to promoting innovation and ensuring the safety and quality of the food supply.
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