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首页> 外文期刊>Journal of Molecular Liquids >Atomistic details on the mechanism of organophosphates resistance in insects: Insights from homology modeling, docking and molecular updates dynamic simulation
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Atomistic details on the mechanism of organophosphates resistance in insects: Insights from homology modeling, docking and molecular updates dynamic simulation

机译：关于昆虫抗性机理的原子细节：具有同源性建模，对接与分子更新的洞察力动态模拟

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Organophosphates are one of the most successful chemical pesticides that have been used over 70 years to control various pests whether in agriculture or in human health. The development of resistance to chemical pesticides has serious negative impact on human life, economically, healthfully or environmentally. In this research, the resistance of Tuta Absoluta to organophosphate Chlorpyrifos was investigated using computational methods in molecular and atomic details. The wild type and mutated acetylcholine esterase were prepared based on the available data using homology modeling and its structural changes before and after mutations were investigated using molecular dynamics simulation approaches. The results indicate that the mutations occurred in both the active site cavity and its inferior area, the Protein gorge region. Gorge's mutations cause the entrance valve to become narrower and active site mutations also prevent the correct binding to be strung enough of the insecticide to the active site. These results show that in order to overcome the resistance and when designing new compounds, in addition to considering active site changes, it is necessary to consider the size of the molecule as well. (C) 2018 Elsevier B.V. All rights reserved.
机译：有机磷酸盐是最成功的化学杀虫剂之一，这些杀虫剂已经超过70年来控制各种害虫，无论是农业还是人类健康。抗化学农药的抵抗力对人类生活产生严重的负面影响，经济，健康或环境。在该研究中，使用分子和原子细节的计算方法研究了Tuta Absoluta对有机磷酸氯吡啶的抗性。使用同源性建模的可用数据制备野生型和突变的乙酰胆碱酯酶，并使用分子动力学模拟方法研究了突变前后的结构变化。结果表明，蛋白峡谷地区的活性部位腔和其劣势区域的突变发生在活性部位腔和其下区域。峡谷的突变导致入口阀变得更窄，活性位点突变也可以防止足够的杀虫剂对活性位点来施加正确的结合。这些结果表明，为了克服抗性和在设计新化合物时，除了考虑活性点变化之外，还需要考虑分子的大小。 （c）2018年elestvier b.v.保留所有权利。

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