Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (06): 513-516.doi: 10.3866/PKU.WHXB20020608

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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   

  1. 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
  • Received:2001-11-02 Revised:2002-01-02 Published:2002-06-15
  • Contact: Lai Lu-Hua E-mail:lai@mdl.ipc.pku.edu.cn

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Abstract: 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.

Key words: 3-acylhydrazinocarbonyl-4-pyridazinone, Promoting cucumber cotyledon root-formation, 3D-QSAR, CoMFA