Deciphering the interactions between altertoxins and glutenin based on molecular dynamic simulation: inspiration from detection.

Autor: Yuan S; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Chen Y; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Wen A; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Liu Q; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., He Y; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Yu H; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Guo Y; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Cheng Y; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Qian H; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Xie Y; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China., Yao W; State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.; School of Food Science and Technology, Jiangnan University, Wuxi, China.; International Joint Laboratory on Food Safety, Jiangnan University, Wuxi, China.
Jazyk: angličtina
Zdroj: Journal of the science of food and agriculture [J Sci Food Agric] 2024 Nov; Vol. 104 (14), pp. 8813-8822. Date of Electronic Publication: 2024 Jul 05.
DOI: 10.1002/jsfa.13707
Abstrakt: Background: Mycotoxin contamination of food has been gaining increasing attention. Hidden mycotoxins that interact with biological macromolecules in food could make the detection of mycotoxins less accurate, potentially leading to the underestimation of the total exposure risk. Interactions of the mycotoxins alternariol (AOH) and alternariol monomethyl ether (AME) with high-molecular glutenin were explored in this study.
Results: The recovery rates of AOH and AME (1, 2, and 10 μg kg -1 ) in three types of grains (rice, corn, and wheat) were relatively low. Molecular dynamics (MD) simulations indicated that AOH and AME bound to glutenin spontaneously. Hydrogen bonds and π-π stacking were the primary interaction forces at the binding sites. Alternariol with one additional hydroxyl group exhibited stronger binding affinity to glutenin than AME when analyzing average local ionization energy. The average interaction energy between AOH and glutenin was -80.68 KJ mol -1 , whereas that of AME was -67.11 KJ mol -1 .
Conclusion: This study revealed the mechanisms of the interactions between AOH (or AME) and high-molecular glutenin using MD and molecular docking. This could be useful in the development of effective methods to detect pollution levels. These results could also play an important role in the evaluation of the toxicological properties of bound altertoxins. © 2024 Society of Chemical Industry.
(© 2024 Society of Chemical Industry.)
Databáze: MEDLINE
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