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本文采用比较分子力场分析法(CoMFA),系统研究了自行合成的34个6-[4-(取代哌嗪基)苯基]-4,5-二氢-3(2H)-哒嗪酮类化合物和参比化合物CCI-17810的三维定量构效关系。所建立CoMFA模型的交叉相关系数q2值为0.663,具有较强的预测能力。利用CoMFA模型的三维等值线图直观地解释了化合物的构效关系,阐明了化合物结构中哌嗪末端N原子上不同取代基对抗血小板聚集活性的影响,为进一步结构优化提供了重要信息。
In this paper, 34 6- [4- (substituted piperazinyl) phenyl] -4,5-dihydro-3 (2H) -pyridazinones synthesized by ourselves were systematically investigated by using comparative molecular force field analysis (CoMFA) Three-dimensional QSARs of Class Compounds and Reference Compounds CCI-17810. The cross-correlation coefficient q2 of the established CoMFA model is 0.663, which has a strong predictive ability. The three-dimensional contour map of CoMFA model is used to explain the structure-activity relationship of the compounds. The effects of different substituents on the terminal N atom of the piperazine on the platelet aggregation activity are elucidated. This provides important information for further structural optimization.