Enhancing walnut protein isolate functionality with ultrasound treatment: An integrated experimental and molecular dynamics simulation study
文献类型： 外文期刊
作者： Zhang, Mingxin 1 ; Zhu, Zehui 1 ; Pan, Fei 3 ; Zhou, Qihan 4 ; Zhao, Liang 1 ; Zhao, Lei 1 ;
作者机构： 1.Beijing Technol & Business Univ, Key Lab Geriatr Nutr & Hlth, Minist Educ, Beijing 100048, Peoples R China
2.Beijing Technol & Business Univ, Beijing Engn & Technol Res Ctr Food Addit, Beijing 100048, Peoples R China
3.Chinese Acad Agr Sci, State Key Lab Resource Insects, Inst Apicultural Res, Beijing 100093, Peoples R China
4.Beijing Xicheng Dist Food & Drug Safety Monitoring, Beijing 100054, Peoples R China
关键词： Walnut protein isolate; Ultrasound treatment; Functional characteristics; Molecular structure; All-atom molecular dynamics; Coarse-grained molecular dynamics
期刊名称：FOOD HYDROCOLLOIDS （ 影响因子：12.4； 五年影响因子：13.3 ）
ISSN： 0268-005X
年卷期： 2025 年 163 卷
页码：
收录情况： SCI
摘要： This study aimed to investigate the effects of ultrasound treatment on the functional properties and molecular structure of walnut protein isolate (WPI). Ultrasound treatment significantly improved the functional properties of WPI, with the most pronounced improvements observed at 400 W for 25 min. SDS-PAGE revealed the primary structure of the protein remains intact. Circular dichroism spectroscopy showed a reduction in alpha-helix content and an increase in beta-turn and beta-sheet content after ultrasound treatment. Fluorescence and ultraviolet-visible spectroscopy indicated significant changes in the protein tertiary structure. Dynamic light scattering and scanning electron microscopy showed reduced particle size, implying protein aggregate disruption after ultrasound treatment. All-atom molecular dynamics simulations indicated more pronounced structural changes in WPI and more dramatic fluctuations between amino acid residues at 500 MHz and 100 MPa square wave pressures. Coarse-grained molecular dynamics simulations demonstrated that ultrasound treatment can modulate protein aggregation patterns and destabilize protein structures, potentially underpinning changes in functional properties. This research suggested ultrasound as a promising method for protein modification in food applications, with computational simulations aiding in optimizing treatment conditions and elucidating modification mechanisms.
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