噁唑烷类安全剂的三维定量构效关系研究

针对25个噁唑烷类化合物,以玉米根部GST活性为衡量标准,运用三维定量构效关系中的比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)两种方法进行研究;应用20个化合物作为训练集,分别建立相应的模型,并对其进行结构和活性关系的分析。CoMFA模型的交叉验证系数q2为0.647,非交叉验证系数r2为0.999;CoMSIA模型交叉验证系数q2为0.527,非交叉验证系数r2为0.949。使用训练集以外的5个化合物进行了验证,两种模型预测值与实测值偏差较小,都显示出了较好的预测性和稳定性。研究结果可为设计新的噁唑烷类潜在的除草剂安全剂提供可靠信息。

A 3D-QSAR study on a series of oxazolidine herbicide safeners

Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were carried out on a series of 25 oxazolidine in terms of their activity to herbicide safener with GST activity in the root of maize as the criteria by CoMFA and CoMSIA. A training set of 20 oxazolidines were used in all models. For CoMFA model, the coefficients of cross-validation q2 and non-cross-validation r2 were 0.647 and 0.999, respectively. For CoMSIA model, the coefficients were 0.527 and 0.949, respectively. The predictive abilities of the models were validated by five compounds not included in the training set. The deviation between predicted and observed was small. These results can provide valuable information for designing new potential herbicide safeners interactive with oxazolidine.