新磺酰脲类化合物除草活性的3D-QSAR分析

用比较分子力场分析 (CoMFA) 方法和比较分子相似性指数分析 (CoMSIA) 方法对所合成的新磺酰脲类化合物的除草活性进行了较为系统的3D-QSAR分析.两种方法所建立的模型对化合物的除草活性预测能力均较好,所得三维等值线图为合成高活性的化合物能提供指导作用

3D-QSAR Analysis of New Sulfonylureas Related to Their Herbicidal Activity

The three-dimensional quantitative structure-activity relationships of new sulfonylureas, related to their herbicidal activity, were systematically studied using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). For CoMFA, the influence of different grid spaces on the structure-activity relationship was investigated, the results show that the grid space of 0. 20 nm is the best, and the contributions of steric and electrostatic fields to the activity are 0. 791 and 0. 209 respectively. The cross-validated rcv2 and the relation coefficient r2 for the model established by the study are 0. 806 and 0. 995 respectively, with a F value of 401. 553 and a standard deviation (s) of 0. 087. For CoMSIA, the influence of variations of grid spaces and combinations of all kinds of field types was studied. It was found that the most satisfactory 3D-QSAR models could be constructed by taking into account of the components of steric, hydrophobic and H-bond acceptor with the grid space of 0. 20 nm. The results indicate that two models are significant and have good predictability and the resulting 3D contour maps provide useful guidance for designing highly active compounds prior to their synthesis.