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由于有机磷酸酯类化合物通常是通过抑制乙酰胆碱酯酶(AchE)的活性而表现出生物效应,利用比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)方法,进行了35种双烷基苯基有机磷酸酯类化合物(OP)对家蝇(Musca nobulo L.)急性毒性的三维定量结构-活性相关(3D-QSAR)研究,探讨了OP与AChE的作用机理.与传统QSAR相比,CoMFA与CoMSIA,尤其是后二者的结合可以更全面、准确地揭示OP与AChE之间的作用机理.研究结果表明,OP的烷基取代基的碳链长度,苯环上的取代基的电负性对该类化合物对AChE的活性具有显著的影响.而OP的疏水性对AChE的活性具有较小的影响.在有机磷化合物与AChE的作用过程中,空间与电性因素可能更加重要.
Since organophosphates generally exhibit biological effects by inhibiting the activity of acetylcholinesterase (AchE), 35 kinds of bis (3D-QSAR) study of the acute toxicity of alkyl phenyl organophosphate compounds (OPs) to Musca nobulo L. The mechanism of action of OP and AChE was discussed.Compared with the traditional QSAR phase The combination of CoMFA and CoMSIA, especially the latter two, can reveal the mechanism of action between OP and AChE more completely and accurately.The results show that the length of carbon chain of OP alkyl substituent, Of the electronegativity of these compounds have a significant impact on AChE activity, while the OP hydrophobicity has a small impact on the activity of AChE in organic phosphorus compounds and AChE role in the process, the space and electrical factors may be more important.