论文部分内容阅读
目的 研究 5 ,6 二芳基 2 ,3 二氢 1 吡咯里嗪酮类化合物抗炎作用的三维构效关系 ,为进一步设计新结构类型化合物提供理论依据。方法和结果 用计算机辅助药物设计专家系统 (Apex 3D)软件模拟并构建药效基团模型和三维构效关系 (3D QSAR)方程。结论 化合物的抗炎活性与分子总疏水性、空间体积和吡里酮环 1位基团和两个次级作用部位的性质有关 ;增加吡里酮环 1位基团π电子密度 ,降低分子总疏水性 ,及减弱 6位苯环对位取代 ,都将有利于化合物的抗炎作用
OBJECTIVE To study the three-dimensional structure-activity relationship of anti-inflammatory effects of 5,6-diaryl-2, 3-dihydropyrrolizinones and to provide theoretical basis for the further design of new structure-type compounds. Methods and Results The pharmacophore model and the 3D QSAR equation were simulated and constructed using computer-assisted drug design expert system (Apex 3D) software. Conclusions The anti-inflammatory activity of the compound is related to the total hydrophobicity, the volume of the molecule and the properties of the 1-position and the two secondary sites of the pyidori ring. Increasing the π electron density at the 1-position of the pyrillone ring decreases the total molecular weight Hydrophobicity, as well as the para-position substitution of the 6-position benzene ring, will all contribute to the anti-inflammatory effect of the compound