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3D-quantitative structure-activity relationship study of organophosphate compounds

机译：有机磷酸酯化合物的3D定量构效关系研究

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摘要

The biological effects of most organophosphate compounds (OP) are arising by inhibition of the enzyme acetylcholinesterase (AChE). The 30-quantitative structure-activity relationship (3D-QSAR) on the acute toxicity to housefly (Musca nobulo L.) of 35dialkyl phenyl phosphate compounds are studied by using comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) methods, and the reaction mechanism between the OP and the AChE are discussed. In contrast to classical QSAR methods, CoMFA and CoMSIA, especially the combination of both approaches, can give more comprehensive and accurate perspectives on the mechanism of the reaction between OP and AChE. The results show that the length of alkyl, and the electronegative of substituent on phenyl of OP have significant effects on the AChE activity, whereas, the hydrophobicity of OP has little influence. The steric and electronic properties of OP have a dominant influence on the reaction between OP and AChE.
机译：大多数有机磷酸酯化合物（OP）的生物效应是通过抑制乙酰胆碱酯酶（AChE）引起的。通过比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）研究了35二烷基苯基磷酸酯化合物对家蝇（Musca nobulo L.）的急性毒性的30定量构效关系（3D-QSAR）。讨论了OP方法与AChE之间的反应机理。与经典的QSAR方法相比，CoMFA和CoMSIA（尤其是两种方法的组合）可以对OP和AChE之间的反应机理提供更全面，准确的见解。结果表明，OP的烷基长度和取代基在苯基上的负电性对AChE活性有显着影响，而OP的疏水性影响不大。 OP的空间和电子性质对OP和AChE之间的反应具有主要影响。

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