Molecular dynamics simulation of α‐gliadin in ethanol/aqueous organic solvents

Summary Gliadin is an important protein present in cereals. Owing to its solubility in alcohol, gliadin contributes significantly to the field of food industry. However, at present, it is challenging to study the structural characteristics of gliadin at the molecular level because the exact 3‐D stru...

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Bibliographic Details
Published in:International journal of food science & technology 2023-02, Vol.58 (2), p.e1-e9
Main Authors: Yu, Jie‐Ting, Li, Xin‐Yao, Huang, Jia‐Hui, Yu, Ming‐Yi, Wu, Zi‐Yi, Cao, Shi‐Lin
Format: Article
Language:English
Subjects:
Aqueous solutions
Cereals
Deacetylation
Ethanol
Experimental methods
Food industry
Gliadin
Glutamine
Homology
Hydrogen bonding
Hydrogen bonds
Lipids
Modelling
Molecular dynamics
molecular dynamics simulation
Molecular structure
Organic solvents
prolamin
Solubility
Van der Waals forces
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Summary:Summary Gliadin is an important protein present in cereals. Owing to its solubility in alcohol, gliadin contributes significantly to the field of food industry. However, at present, it is challenging to study the structural characteristics of gliadin at the molecular level because the exact 3‐D structure cannot be obtained using experimental methods. In this study, an α‐gliadin model was constructed by combining homology modelling, ab initio modelling, and threading methods to study the structural properties of gliadin in ethanol aqueous solution. Our results indicated that glutamine is a key element of α‐gliadin. Also, α‐gliadin exhibited relatively low hydrophilicity and high lipid solubility. Molecular dynamics simulations suggested that there are hydrogen bonds and van der Waals forces existed between α‐gliadin and ethanol molecules. This study has explored the structure of wheat gliadin and its conformation in different ethanol solutions and provides a deeper understanding towards the deacetylation mechanism and potential applications of α‐gliadin in the food industry. An α‐gliadin model was constructed by combining homology modelling, ab initio modelling, and threading methods to study the structural properties of gliadin in ethanol aqueous solution.
ISSN:0950-5423
1365-2621
DOI:10.1111/ijfs.15754