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本文研究了前列腺素合成酶抑制剂二苯丙烯腈类化合物(DPA)分子的空间结构和电子结构与其活性的关系,结果表明:丙烯腈基的前线亲电电荷密度越大、净负电荷越多、分子的电子平均能量越高,其抑制活性越高。双(P-甲氧基苯基)丙烯腈的活性很高(IC_(50)=2×10~(-9)M)与甲氧基的给电子能力有关。本文还提出受体与DPA结合部位的结构模型以及DPA的作用机理。
In this paper, the relationship between the structure of DPA molecule and its electronic structure and its activity was studied. The results showed that the higher the electrophilic charge density on the front of acrylonitrile group, the more the net negative charge , The higher the average electron energy of the molecule, the higher its inhibitory activity. The activity of bis (P-methoxyphenyl) acrylonitrile is very high (IC 50 = 2 × 10 -9 M) and the electron-donating ability of methoxy group. This article also proposed the structural model of the binding site of DPA and the mechanism of action of DPA.