根据分子动力学模拟解读变毒素和谷氨酸之间的相互作用:从检测启发的灵感
Shaofeng Yuan1,2,3, Yulun Chen1,2,3, Aying Wen1,2,3
1State Key Laboratory of Food Science and Resources, Jiangnan University, Wuxi, China.
Journal of the science of food and agriculture
|July 5, 2024
概括
隐藏的真菌毒素,如替代醇 (AOH) 和替代醇单甲基乙烯 (AME),可以与食物中的谷蛋白结合. 这种由键和π-π堆叠驱动的相互作用会影响检测准确性和毒理风险评估.
科学领域:
- 食品化学 食品化学 食品化学
- 毒理学 毒理学 毒理学
- 计算化学是一种计算化学.
背景情况:
- 食品中毒素污染是一个越来越令人担忧的问题.
- 隐藏的真菌毒素可以与食物大分子相互作用,导致不准确的检测和低估的暴露风险.
- 本研究调查了与高分子质素的替代醇 (AOH) 和替代醇单甲基乙烯 (AME) 之间的相互作用.
研究的目的:
- 为了阐明AOH和AME与高分子谷蛋白的结合机制.
- 了解这些真菌毒素与谷氨的相互作用如何影响检测准确度.
- 评估结合的变毒素的毒理影响.
主要方法:
- 用分子动力学 (MD) 模拟来探索相互作用.
- 用分子对接技术来分析结合亲和关系.
- 进行了相互作用力的分析,包括键和π-π堆叠.
主要成果:
- 在模拟条件下,AOH和AME自发地与谷蛋白结合.
- 在大米,玉米和小麦中,AOH和AME的恢复率很低.
- 替代醇的结合亲和力与AME相比,与谷氨酸的结合亲和力更强,平均相互作用能量分别为-80.68 KJ/mol和-67.11 KJ/mol.
结论:
- 这项研究成功地揭示了AOH/AME和高分子质素之间的相互作用机制.
- 这些发现可以帮助开发更好的方法来检测菌根毒素污染水平.
- 结果有助于更好地评估结合的改变毒素的毒理性质.
相关概念视频
Allosteric Proteins-ATCase
5.7K
Binding sites linkages can regulate a protein's function. For example, enzyme activity is often regulated through a feedback mechanism where the end product of the biochemical process serves as an inhibitor.
Aspartate transcarbamoylase (ATCase) is a cytosolic enzyme that catalyzes the condensation of L-aspartate and carbamoyl phosphate to N-carbamoyl-L-aspartate. This reaction is the first step in pyrimidine biosynthesis. UTP and CTP, the end products of the pyrimidine synthesis...
Aspartate transcarbamoylase (ATCase) is a cytosolic enzyme that catalyzes the condensation of L-aspartate and carbamoyl phosphate to N-carbamoyl-L-aspartate. This reaction is the first step in pyrimidine biosynthesis. UTP and CTP, the end products of the pyrimidine synthesis...
5.7K
Cooperative Allosteric Transitions
2.3K
2.3K
Ligand Binding and Linkage
4.8K
Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked. In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
4.8K


