取代苯丙酮肟衍生物的合成、QSAR研究以及优化

本文介绍了用结合化学、生物实验以及计算机辅助分子设计方法优化对瓜类白粉病毒有抑制作用的先导化合物的研究。用3－取代氨基－1－芳基丙酮－1－肟以及卤代烃合成了44个取代苯丙酮肟衍生物。生物测试的结果表示这些化合物大部分对瓜类白粉病毒有抑制作用。基于这些生物测试，对这44个化合物做了QSAR研究。根据所得CoMFA (rcv2, S 以及 r2 分别为0.577, 0.258, 0.962) 和 CoMSIA (rcv2, S 以及 r2 分别为0.583, 0.343, 0.932) 模型，设计了3个新化合物，而且预测结果显示，它们无致癌和致突变毒性。测试结果显示预测活性与实验活性相对应，说明这两个模型具有较高的预测准确率。

Synthesis,QSAR Study and Optimization of Propiophenone Oxime Derivatives

A method combining chemical and biological experiments and computer‐aided molecular design was used to optimize lead compounds with inhibiting activity against Sphaerotheca fuliginea. 44 propiophenone oxime derivatives were synthesized by 3‐amino‐1‐arylpropan‐1‐one oxime and halohydrocarbon. The results of biological test showed that most of these compounds had inhibiting activity against Sphaerotheca fuliginea. QSAR study was done based on the experimental data of the 44 compounds. CoMFA (r_CV², S and r² are 0.577, 0.258 and 0.962, respectively) and CoMSIA (r_CV², S and r² are 0.583, 0.343 and 0.932 respectively) models were contributed and employed to design three new lead compounds whose prediction carcinogenic and mutagenic toxicities show impossibility. The performances of the two models are satisfied because the test results showed that their prediction activity and observed activity are corresponding.