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Article

The Mechanism Underlying the Amylose-Zein Complexation Process and the Stability of the Molecular Conformation of Amylose-Zein Complexes in Water Based on Molecular Dynamics Simulation

by
Chaofan Wang
1,2,3,
Na Ji
2,3,
Lei Dai
2,3,
Yang Qin
2,3,
Rui Shi
4,
Liu Xiong
2,3 and
Qingjie Sun
2,3,*
1
Key Laboratory of Food Processing Technology and Quality Control in Shandong Province, College of Food Science and Engineering, Shandong Agricultural University, Tai’an 271018, China
2
College of Food Science and Engineering, Qingdao Agricultural University, Qingdao 266109, China
3
Qingdao Special Food Research Institute, Qingdao 266109, China
4
Department of Food Science and Technology, College of Light Industry and Food Engineering, Nanjing Forestry University, Nanjing 210037, China
*
Author to whom correspondence should be addressed.
Foods 2023, 12(7), 1418; https://doi.org/10.3390/foods12071418
Submission received: 22 February 2023 / Revised: 20 March 2023 / Accepted: 22 March 2023 / Published: 27 March 2023
(This article belongs to the Special Issue Novel Processing Technology of Starch Based Products in Food Industry)
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Abstract

The aim of this study was to employ molecular dynamics simulations to elucidate the mechanism involved in amylose–zein complexation and the stability of the molecular conformation of amylose–zein complexes in water at the atomic and molecular levels. The average root mean square deviation and radius of gyration were lower for amylose–zein complexes (1.11 nm and 1 nm, respectively) than for amylose (2.13 nm and 1.2 nm, respectively), suggesting a significantly higher conformational stability for amylose–zein complexes than for amylose in water. The results of radial distribution function, solvent-accessible surface area, and intramolecular and intermolecular hydrogen bonds revealed that the amylose–zein interaction inhibited water permeation into the amylose cavity, leading to enhanced conformational stabilities of the V-type helical structure of amylose and the amylose–zein complexes. Furthermore, the amylose in amylose–zein complexes displayed the thermodynamically stable 4C1 conformation. These findings can provide theoretical guidance in terms of the application of protein on starch processing aiming to improve the physicochemical and functional properties of starch (such as swelling capacity, pasting properties, and digestibility) for developing novel low-digestibility starch–protein products.
Keywords: molecular dynamics simulation; amylose; zein; complexation; conformational stability molecular dynamics simulation; amylose; zein; complexation; conformational stability
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MDPI and ACS Style

Wang, C.; Ji, N.; Dai, L.; Qin, Y.; Shi, R.; Xiong, L.; Sun, Q. The Mechanism Underlying the Amylose-Zein Complexation Process and the Stability of the Molecular Conformation of Amylose-Zein Complexes in Water Based on Molecular Dynamics Simulation. Foods 2023, 12, 1418. https://doi.org/10.3390/foods12071418

AMA Style

Wang C, Ji N, Dai L, Qin Y, Shi R, Xiong L, Sun Q. The Mechanism Underlying the Amylose-Zein Complexation Process and the Stability of the Molecular Conformation of Amylose-Zein Complexes in Water Based on Molecular Dynamics Simulation. Foods. 2023; 12(7):1418. https://doi.org/10.3390/foods12071418

Chicago/Turabian Style

Wang, Chaofan, Na Ji, Lei Dai, Yang Qin, Rui Shi, Liu Xiong, and Qingjie Sun. 2023. "The Mechanism Underlying the Amylose-Zein Complexation Process and the Stability of the Molecular Conformation of Amylose-Zein Complexes in Water Based on Molecular Dynamics Simulation" Foods 12, no. 7: 1418. https://doi.org/10.3390/foods12071418

APA Style

Wang, C., Ji, N., Dai, L., Qin, Y., Shi, R., Xiong, L., & Sun, Q. (2023). The Mechanism Underlying the Amylose-Zein Complexation Process and the Stability of the Molecular Conformation of Amylose-Zein Complexes in Water Based on Molecular Dynamics Simulation. Foods, 12(7), 1418. https://doi.org/10.3390/foods12071418

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