Applied Biological Chemistry

  • 제48권3호
  • /
  • Pages.252-257
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  • 2005
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  • 2468-0834(pISSN)
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  • 2468-0842(eISSN)
한국응용생명화학회 (The Korean Society for Applied Biological Chemistry)
권호 표지

새로운 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropionamide 유도체들의 제초활성에 관한 3차원적인 정량적 구조와 활성과의 관계

3D-QSAR on the Herbicidal Activities of New 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropionamide Derivatives

  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 정훈성 (충남대학교 농업생명과학대학 응용생물화학부)
  • Sung, Nack-Do (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University) ;
  • Jung, Hoon-Sung (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University)
  • 발행 : 2005.09.30
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초록

새로운 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropionamide 유도체들의 구조 변화에 따른 발아 전, 논피(Echinochloa crus-galli)에 대한 제초활성과의 3D-QSAR 관계를 상이한 정렬방법에 따라 비교 분자장 분석(CoMFA)과 비교분자 유사성 지수분석(CoMSIA) 방법으로 연구하였다. 가장 양호한 3D-QSAR 모델은 atom based fit 정렬과 CoMFA장과 CoMSIA장의 조합 조건에서 유도된 CoMFA 모델(AI-2)과 CoMSIA 모델(AII-4)이었다. CoMFA 및 CoMSIA 등고도로부터 제초활성은 N-phenyl 고리 상 치환기의 구조변화로 개선될 수 있었다.

Three-dimensional quantitative structure-activity relationships (3D-QSARs) for the herbicidal activities against pre-emergence barnyard grass (Echinochloa crus-galli) by new 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropion amide derivatives were studied quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methodologies. The best CoMFA model (AI-2) and CoMSIA model (AII-4) were derived from an atom based fit alignment and a combination of CoMFA fields. The herbicidal activities from CoMFA and CoMSIA contour maps showed that the activity will be able to be increased according to the substituents variation on the N-phenyl ring.

키워드

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