新型含哒嗪酮基双酰肼类化合物的3D-QSAR研究

Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl- 6-methyl-4-pyridazinones

用比较分子场分析方法对1-芳基-1,4-二氢-3-酰肼羰基-6-甲基-4-哒嗪酮类化合物进行了三维定量构效关系研究,发现影响其促进黄瓜子叶生根活性的主要为立体能.立体能与静电能之比为0.733:0.267.所得到的模型交叉验证值rcv2=0.643,相关系数r2=0.977,F=102.622,s=0.041,表明模型具有较好的预测能力.研究结果对3-酰肼羰基-4-哒嗪酮类化合物的改性或新类似物的合成具有指导意义.

The three-dimensional quantitative structure-activity relationships of series of 1-aryl-1, 4-dihydro-3-Acylhydrazinocarbonyl-6-methyl-4-pyridazinones, related to the promoting cucumber cotyledon root-formation activity, were studied using the comparative molecular field analysis(CoMFA). The results show that the contributions of steric and electrostatic fields to the activity are 0.734 and 0.266, respectively. This means that the steric influence plays a dominant role for the compounds studied. The cross-validated r(cv)(2) and the relation coefficient r(2) for the model established by the study are 0.643 and 0.977, respectively, witht he F value of 102.622, and the standard deviation ( s) of 0.041. These, values indicate that the model is significant and have good predictability. This offers important structural insights for designing highly active compounds prior to their synthesis.