碳酸氢钠辅助冷等离子体降解小麦中的脱氧雪腐镰刀菌醇：反应分子动力学模拟和实验验证相结合

IF 9.8 1区农林科学 Q1 CHEMISTRY, APPLIED

Food Chemistry Pub Date : 2025-05-15 DOI:10.1016/j.foodchem.2025.144785

Shuo Zhu , Fei Shen , Yuxin Zhang , Qiuhui Hu , Jian Yuan , Kaihao Ji , Xuesong Jiang , Jianwei Chen

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引用次数: 0

摘要

本研究将反应分子动力学（RMD）模拟与实验验证相结合，研究了碳酸氢钠辅助冷等离子体（SB-CP）对小麦籽粒中脱氧雪腐镰刀菌醇（DON）的降解作用。结果表明：SB-CP处理使DON降解率由52.88 %提高到80.54 %，有效改善了小麦品质；RMD模拟和活性颗粒测量证实，降解率的增加是由于SB促进了更多的活性颗粒。将LC-MS鉴定的5种降解产物与模拟得到的可能的中间产物相结合，根据反应颗粒在DON分子中化学键形成和裂解的难易程度，揭示了这些产物的具体形成途径和各反应位点的机理，主要涉及C9C10双键、C12-C13环氧环和羟基。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Unraveling the degradation of deoxynivalenol in wheat by sodium bicarbonate assisted cold plasma: A combined reactive molecular dynamics simulation and experimental validation

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Unraveling the degradation of deoxynivalenol in wheat by sodium bicarbonate assisted cold plasma: A combined reactive molecular dynamics simulation and experimental validation

This study combined reactive molecular dynamics (RMD) simulation with experimental verification to investigate the degradation of deoxynivalenol (DON) in wheat grains by sodium bicarbonate assisted cold plasma (SB-CP). The results showed that SB-CP treatment increased the degradation rate of DON from 52.88 % to 80.54 % and effectively improved the quality of wheat. The RMD simulation and reactive particles measurements confirmed that the increase in the degradation rate was due to SB promoting more reactive particles. By combining the five degradation products identified by LC-MS with the possible intermediate products obtained from the simulation, and based on the ease of formation and cleavage of chemical bonds in the DON molecule by reactive particles, the specific formation pathways of these products and the mechanisms of each reaction site were revealed, mainly involving the C9C10 double bond, the C12-C13 epoxy ring, and hydroxyl groups.

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来源期刊

Food Chemistry 工程技术-食品科技

CiteScore

16.30

自引率

10.20%

发文量

3130

审稿时长

122 days

期刊介绍： Food Chemistry publishes original research papers dealing with the advancement of the chemistry and biochemistry of foods or the analytical methods/ approach used. All papers should focus on the novelty of the research carried out.