关键词: 磺酰脲, 三维定量构效关系(3D-QSAR), 比较分子力场分析(CoMFA), 比较分子相似性指数分析(CoMSIA)

Abstract: 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 rcv2 steric and electrostatic fields to the activity are 0.791 and 0.209 respectively. The cross-validated 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.

Key words: Sulfonylurea, Three-dimensional quantitative structure-activity relationship (3D-QSAR), Comparative molecular field analysis (CoMFA), 　Comparative molecular similarity indices analysis (CoMSIA)