Encapsulation of menthol by cyclodextrins-comparison between experiments and molecular simulations

IF 6.2 2区 农林科学 Q1 FOOD SCIENCE & TECHNOLOGY
Sa Xu , Fang Wei , Ximing Xu , Rui Wang , Xiujuan Xu , Wu Fan , Guobi Chai , Qidong Zhang , Qingzhao Shi
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引用次数: 0

Abstract

Cyclodextrins (CDs) are a traditional wall material for encapsulating flavor ingredients. Given the substantial structural differences among flavor ingredients, experimentally deriving the selection criteria for CDs suitable for these flavor substances is a time-consuming process. However, most existing literature relies on the embedding efficiency from practical experiments to evaluate the binding effect between flavor ingredients and CDs. This article used menthol as the research subject and investigated the binding effects of three different CDs through experiments and computer simulations. The experimental results revealed that β-CD exhibited the optimal encapsulation efficiency (EE, 36.54%) on menthol, subsequently, γ-CD showed a 33.35% EE value, whereas α-CD was unable to form an inclusion complex (IC) with menthol. Conformation changes, root mean square deviation (RMSD), radius of gyration (Rg), Radial distribution function (RDF), solvent accessible surface area (SASA), and hydrogen bonds, and binding free energy were analyzed through molecular dynamics simulation and compared with the experimental results. The results indicated that the IC formed between β-CD and menthol (menthol/β-CD-IC) is the most stable, with a binding free energy (ΔGbind) of −7.27 kcal/mol. The IC formed between α-CD and menthol (menthol/α-CD-IC) is the least stable one (ΔGbind = 2.59 kcal/mol). The results revealed a high degree of consistency between the experimental outcomes and those of molecular simulation, so molecular simulation can serve as a more efficient screening method, an alternative to practical experiments, to obtain the combination ability between host-guest molecules.

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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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