Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (05): 444-447.doi: 10.3866/PKU.WHXB19980512

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3D-Quantitative Structure-Activity Relationship Studies of Imidazole-1-carboxylates

Wang Jin-Ling, Sun Ming, Su Hua-Qing, Miao Fang-Ming   

  1. Institute of Crystallography,Tianjin Normal University,Tianjin 300074
  • Received:1997-09-08 Revised:1997-10-27 Published:1998-05-15
  • Contact: Wang Jin-Ling


 A set of 20 novel imidazole-1-carboxylates compounds inhibiting botrylis cinerea has been investigated by Comparative Molecular Field Analysis (CoMFA). Quantitative Structure -Activity Relationship (3D - QSAR) model with high prediction has been obtained. The result showed that the steric effect is the dominant factor affecting the activity. And the stock action of aromatic rings which may by related to the recognition of acceptor has been found.

Key words: Imidazole-1-carboxylates, 3D-QSAR, Inhibitor, Stock action of aromatic rings