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首页> 外文期刊>Asian Journal of Chemistry: An International Quarterly Research Journal of Chemistry >Investigation on Aryl Hydrocarbon Receptor Binding Affinity QSAR Model of Polybrominated Diphenyl Ethers Based on Substituent Descriptors/Quantum Chemical Parameters
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Investigation on Aryl Hydrocarbon Receptor Binding Affinity QSAR Model of Polybrominated Diphenyl Ethers Based on Substituent Descriptors/Quantum Chemical Parameters

机译：基于取代基描述子/量子化学参数的多溴联苯醚的芳烃受体结合亲和力QSAR模型研究

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摘要

In this paper, 21 quantum chemical parameters (charge parameters, energy parameters, polarization parameters) and 13 substituent descriptors (total number of substituents, substituents in different position, substituent positional relationship parameters, substituents difference between two rings) of 17 polybrominated diphenyl ethers were selected as the independent variables, the binding ability to aryl hydrocarbon receptor defined as dependent variable. Then, the QSAR model of polybrominated diphenyl ethers aryl hydrocarbon receptor binding affinities was established based on above-mentioned substituent descriptors/quantum chemical parameters to predict the binding affinities of unknown polybrominated diphenyl ethers, analyze the aryl hydrocarbon receptor binding mechanism from views of substituent pattern and quantum chemical parameters respectively, identify the aryl hydrocarbon receptor binding affinity level of each congener. The results showed that the aryl hydrocarbon receptor binding affinities of polybrominated diphenyl ethers were affected by Br substituent in each position significantly, not correlated with the total bromine and difference brominates type between two ring markedly. Among the quantum chemical parameters, qH~+, q, Act and a? were the critical variables which effected the aryl hydrocarbon receptor binding affinity of polybrominated diphenyl ethers importantly, reflecting the binding affinity was main dominated by electrostatic force, polybrominated diphenyl ethers with symmetrical charge distribution, had small the molecular polarity and aryl hydrocarbon receptor binding affinity. The established QSAR model for polybrominated diphenyl ethers aryl hydrocarbon receptor binding affinity, with the simulation and prediction coefficients were 0.928 and 0.828, respectively, indicating good fitting and predicted ability, was to predict aryl hydrocarbon receptor binding affinities of other unknown polybrominated diphenyl ether congeners and identify binding level. The aryl hydrocarbon receptor binding affinities of polybrominated diphenyl ethers performed small relatively compared with dioxin, between them there were 13 congeners with medium aryl hydrocarbon receptor binding affinity, 188 congeners with low aryl hydrocarbon receptor binding affinity and only BDE-85 with high aryl hydrocarbon receptor binding affinity. This study may provide theoretical guidance to carry out more targeted control efforts for polybrominated diphenyl ethers' biological toxicity.
机译：本文研究了17种多溴联苯醚的21个量子化学参数（电荷参数，能量参数，极化参数）和13个取代基描述符（取代基总数，不同位置的取代基，取代基位置关系参数，两个环之间的取代基差异）。选择作为自变量，与芳烃受体的结合能力定义为因变量。然后，基于上述取代基描述子/量子化学参数，建立了多溴代二苯醚芳烃受体结合亲和力的QSAR模型，以预测未知多溴代二苯醚的结合亲和力，并从取代基模式的角度分析了芳烃受体结合机理。和量子化学参数分别确定了每个同类物的芳烃受体结合亲和力水平。结果表明，多溴联苯醚的芳烃受体结合亲和力在每个位置上均受Br取代基的影响，与总溴量无关，且两个环之间的溴化类型明显不同。在量子化学参数中，qH〜+，q，Act和a？是影响多溴联苯醚的芳烃受体结合亲和力的关键变量，反映出结合亲和力主要受静电力支配，电荷分布对称的多溴二苯醚的分子极性和芳烃受体结合亲和力小。建立的多溴二苯醚芳烃受体结合亲和力的QSAR模型的模拟和预测系数分别为0.928和0.828，表明具有良好的拟合和预测能力，用于预测其他未知多溴二苯醚同类物的芳烃受体结合亲和力。确定绑定级别。与二恶英相比，多溴二苯醚的芳烃受体结合亲和力较小，它们之间有13个中等芳烃受体结合亲和力，188个低芳烃受体结合亲和力和仅BDE-85和高芳烃受体亲和力结合亲和力。该研究可为开展多溴联苯醚生物毒性的针对性控制工作提供理论指导。

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