농약과학회지 (The Korean Journal of Pesticide Science)

  • 제7권2호
  • /
  • Pages.75-82
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  • 2003
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  • 1226-6183(pISSN)
  • /
  • 2287-2051(eISSN)
한국농약과학회 (The Korean Society of Pesticide Science)
권호 표지

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

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

  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 옥환석 (대전보건대학 환경보건시스템과) ;
  • 송종환 (한국화학연구원 생물의학연구부) ;
  • 이용구 (충남대학교 농업생명과학대학 응용생물화학부)
  • 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)
  • 발행 : 2003.06.30
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초록

일련의 새로운 N-치환 phenyl-3,4,5,6-tetrahydrophthalimides(A)와 N-치환 phenyl-3,4-dimethylmaleimides(B) 유도체들의 치환-aryloxy(또는 alkoxy) 기의 변화에 따르는 벼(Oryza sativa L.) 와 강피 (Echinochloa crus-galli)의 줄기 및 뿌리 등, 부위 별 생장저해 활성에 대한 비교 분자장 분석 (CoMFA) 결과를 검토하였다. 부위 별 Pearson 상관성, $r^2$ 값과 교차 확인방법으로 얻은 예측값, $q^2$은 각각 다음과 같다. 즉, 벼 줄기는 $r^2=0.987$, $q^2=0.387$, 강피 줄기는 $r^2=0.902$, $q^2=0.535$ 그리고 벼 뿌리는 $r^2=0.923$, $q^2=0.307$, 강피 뿌리에 대하여는 $r^2=0.900$, $q^2=0.450$ 이었다. 또한, (A) 분자에 대한 등고도로부터 강피만을 제거할 수 있는 선택성 요소로서 benzylic 탄소원자 (C27) 에는 양 하전을, meta 탄소원자 (C29) 에는 음하전 그리고 cyclic imino 고리상 (C7-C8) 에는 입체적으로 큰 작용기가 도입되는 경우이었으며 CoMFA 방법으로 알려져 있지 않은 화합물들에 대하여 활성값을 예측하였다.

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).

키워드

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