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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >The hazardous effects of the environmental toxic gases on amyloid beta-peptide aggregation: A theoretical perspective
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The hazardous effects of the environmental toxic gases on amyloid beta-peptide aggregation: A theoretical perspective

机译：环境有毒气体对淀粉样蛋白β-肽聚集的危害效应：一种理论观点

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摘要

Alzheimer's disease (AD) is one of the leading causes of dementia in elderly people. It has been well documented that the exposure to environmental toxins such as CO, CO2, SO2 and NO2 that are present in the air is considered as a hallmark for the progression of Alzheimer's disease. However, their actual mechanism by which environmental toxin triggers the aggregation of A beta 42 peptide at the molecular and atomic levels remain unknown. In this study, molecular dynamics simulation was carried out to study the aggregation mechanism of the A beta(42) peptide due to its interaction of toxic gas (CO, CO2, SO2 and NO2). During the 400 ns simulation, all the Af beta(42) interacted toxic gas (CO, CO2, SO2, and NO2) complexes have smaller Root Mean Square Deviation values when compared to the A beta(42) peptide, which shows that the interaction of toxic gases (CO, CO2, SO2, and NO2) would increase the A beta(42) peptide structural stability. The radius of gyration analysis also supports that A beta(42) interacted CO2 and SO2 complexes have the minimum value in the range of 0.95 nm and 1.5 nm. It is accounted that the A beta(42) interacted CO2 and SO2 complexes have a greater compact structure in comparison to A beta(42) interacted CO and NO2 complexes. Furthermore, all the A beta(42) interacted toxic gas (CO, CO2, SO2, and NO2) complexes exhibited an enhanced secondary structural probability for coil and turn regions with a reduced a-helix probability, which indicates that the interaction of toxic gases may enhance the toxicity and aggregation of A beta(42).
机译：阿尔茨海默病（广告）是老年人痴呆原因之一。已经详细介绍了在空气中存在的环境毒素如CO，CO2，SO2和NO2的暴露被认为是阿尔茨海默病进展的标志。然而，它们的实际机制，环境毒素触发了在分子和原子水平下β22肽的聚集仍然未知。在该研究中，进行了分子动力学模拟，以研究β（42）肽的聚集机制，由于其毒性气体的相互作用（CO，CO 2，SO2和NO2）。在400NS模拟期间，与β（42）肽相比，所有AFβ（42）相互作用的有毒气体（CO，CO 2，SO2和NO2）复合物具有较小的根均方偏差值，其显示相互作用有毒气体（CO，CO 2，SO2和NO2）将增加β（42）肽结构稳定性。环状分析半径还支持β（42）相互作用的CO 2和SO2复合物的最小值在0.95nm和1.5nm的范围内。考虑到β（42）相互作用的CO 2和SO2复合物与β（42）相互作用的CO和NO 2络合物相比具有更大的紧凑结构。此外，所有β（42）β（42）相互作用的有毒气体（CO，CO 2，SO2和NO2）复合物表现出线圈的增强的二级结构概率，并且具有降低的螺旋概率的转动区域，这表明有毒气体的相互作用可以增强β（42）的毒性和聚集。

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