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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2002,Vol.18>> Issue(06)>> 513-516     doi: 10.3866/PKU.WHXB20020608         中文摘要
Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones
Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin
Institute of Physical Chemistry, College of Chemistry and Molecular Engineering, State Key Laboratory for Structural Chemistry Studies of Stable and Unstable Species, Peking University, Beijing 100871;Institute of Elemento-Organic Chemistry, National Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071
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The three-dimensional quantitative structure-activity relationships of series of 1-aryl-1,4-dihydro-3-Acylhydrazinocarbonyl-6-methyl-4-pyridazinones, related to the promoting cucumber cotyledon root-formation 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 0.734 and 0.266,respectively. This means that the steric influence plays a dominant role for the compounds studied. The cross-validated rcv2 and the relation coefficient r2 for the model established by the study are 0.643 and 0.977, respectively, with the F value of 102.622, and the standard deviation (s) of 0.041. These values indicate that the model is significant and have good predictability. This offers important structural insights for designing highly active compounds prior to their synthesis.

Keywords: 3-acylhydrazinocarbonyl-4-pyridazinone   Promoting cucumber cotyledon root-formation   3D-QSAR   CoMFA  
Received: 2001-11-02 Accepted: 2002-01-02 Publication Date (Web): 2002-06-15
Corresponding Authors: Lai Lu-Hua Email: lai@mdl.ipc.pku.edu.cn


Cite this article: Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin. Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones[J]. Acta Phys. -Chim. Sin., 2002,18 (06): 513-516.    doi: 10.3866/PKU.WHXB20020608
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