Comparative molecular field analyses(CoMFA) on the growth inhibition activity of N-phenyl-3,4,5,6-tetrahydrophthalimide and N-phenyl-3,4-dimethylmaleimide Derivatives

N-치환 phenyl-3,4,5,6-tetrahydrophthalimide와 N-치환 phenyl-3,4-dimethylmaleimide 유도체의 생장 저해활성에 관한 l 분자장 분석 (CoMFA)

  • Sung, Nack-Do (Division of Applied Biology & Chemisty, Chung-nam National University) ;
  • Ock, Hwan-Suk (Daejon Health Sciences College) ;
  • Song, Jong-Hwan (Korea Research Institute of Chemical Technology) ;
  • Lee, Yong-Gu (Division of Applied Biology & Chemisty, Chung-nam National University)
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 옥환석 (대전보건대학 환경보건시스템과) ;
  • 송종환 (한국화학연구원 생물의학연구부) ;
  • 이용구 (충남대학교 농업생명과학대학 응용생물화학부)
  • Published : 2003.06.30

Abstract

We discuss that the growth inhibition activities against root and shoot of rice plant (Oryza sativa L.) and barnyard grass (Echinochloa crus-galli) by N-phenyl-3,4,5,6-tetrahydrophthalimide (A) and N-phenyl-3,4-dimethylmaleimide (B) derivatives with changing substituents can be explained and predicted using comparative molecular field analyses (CoMPA) method. And the results show that the cross-validation value, $q^2$ at three components and Pearson correlation coefficient, $r^2$ were rice plant: shoot; $r^2=0.987$, $q^2=0.387$ & root; $r^2=0.923$, $q^2=0.307$ and barnyard grass: shoot; $r^2=0.902$, $q^2=0.535$ & root; $r^2=0.900$, $q^2=0.450$, respectively. In addition, The activities of unknown compounds were predicted by CoMFA method. From the contour map of (A) derivatives, the selective factors to remove barnyard grass takes positive charge on the benzylic carbon atom (C27), negative charged carbon atom (C29) of meta position and steric bulky groups on the cyclic imino ring (C7-C8).

Keywords

N-phenyl-3,4,5,6-tetrahydrophthalimides;N-pheny1-3,4-dimethylmaleimides;growth inhibition activity;Echinochloa crus-galli;comparative molecular field analysis (CoMFA)

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