Study on the Three-dimensional Quantitative Structure-activity Relationship of Pyridazinonyl-substituted 1,3,4-Thiadiazoles  

作　　者：邹霞娟 来鲁华 金桂玉 

机构地区：[1]State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Physical Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China [2]Proteomics Laboratory, Medical and Healthy Analytical Center, Peking University, Beijing 100083, China [3]Institute of Elemento-organic Chemistry, State Key Laboratory of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China

出　　处：《Chinese Journal of Chemistry》2005年第8期1120-1122,共3页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China（No.29832050）and the Ministry of Science and Technology of China and Postdoctoral Science Foundation.

摘　　要：The three-dimensional quantitative structure-activity relationships of a series of 5-[ 1-aryl-1,4-dihydro-6-methylpyridazin-4-one-3-yl]-2-arylamino-1,3,4-thiadiazoles, related to the fungicidal 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 0.505 and 0.495, respectively. The cross-validated q^2 and the correlation coefficient r^2 for the model established by the study are 0.769 and 0.938, respectively, with the F value of 60.996, and the standard deviation s of 0.074. These values indicate that the model is significant and has good predictability. The analysis results are in good agreement well with the study of 2D-QSAR, and offered important structural insights into designing highly active compounds prior to synthesis.The three-dimensional quantitative structure-activity relationships of a series of 5-[ 1-aryl-1,4-dihydro-6-methylpyridazin-4-one-3-yl]-2-arylamino-1,3,4-thiadiazoles, related to the fungicidal 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 0.505 and 0.495, respectively. The cross-validated q^2 and the correlation coefficient r^2 for the model established by the study are 0.769 and 0.938, respectively, with the F value of 60.996, and the standard deviation s of 0.074. These values indicate that the model is significant and has good predictability. The analysis results are in good agreement well with the study of 2D-QSAR, and offered important structural insights into designing highly active compounds prior to synthesis.

关 键 词：pyridazinonylthiadiazoles fungicides 3D-QSAR comparative molecular field analysis 

分 类 号：O626.4[理学—有机化学] TQ463.5[理学—化学]