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Citation: 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 Physico-Chimica Sinica, ;2002, 18(06): 513-516. doi: 10.3866/PKU.WHXB20020608 shu

Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones

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 Date: 2 November 2001
Available Online: 15 June 2002

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 od predictability. This offers important structural insights for designing highly active compounds prior to their synthesis.
- 3-acylhydrazinocarbonyl-4-pyridazinone;Promoting cucumber cotyledon root-formation;3D-QSAR;CoMFA
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