Applied Biological Chemistry

  • 제49권3호
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  • Pages.238-242
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  • 2006
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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 5-benzofuryl-2-[1-(alkoxyimino)alkyl]-3-hydroxycyclohex-2-en-1-one 유도체들의 제초활성에 관한 비교 분자장 분석

Comparative Molecular Field Analyses on the Herbicidal Activities of New 5-benzofuryl-2-[1-(alkoxyimino)alkyl]-3-hydroxycyclohex-2-en-1-one Derivatives

  • 정기성 (한국신농약개발연구조합) ;
  • 장석찬 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 최경섭 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부)
  • Chung, Ki-Sung (Korea Research Association of Agrochemicals) ;
  • Jang, Seok-Chan (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University) ;
  • Choi, Kyung-Seob (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University) ;
  • Sung, Nack-Do (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University)
  • 발행 : 2006.09.30
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초록

기질 분자로서 새로운 5-benzofuryl-2-[1-(alkoxyimino)alkyl]-3-hydroxycyclohex-2-en-1-one 유도체들의 치환기 변화$(R_1-R_4)$에 따른 발아 전, 벼(Oryza sativa L.) 및 논피(Echinochloa crus-galli)에 대한 제초활성을 비교 분자장 분석(CoMFA) 방법으로 연구하였다. 최적화 된 CoMFA 모델(벼: A5 및 논피: B3)은 atom based fit 정렬과 CoMFA장들의 조합 조건에서 유도되었으며 두 초종에 대한 두 모델들의 예측성과 적합성($q^2>0.6$ 및 ${r^2}_{ncv.}>0.94$)은 매우 양호하였다. HINT-CoMFA 등고도로부터 두 초종에 대한 선택성은 $R_2$와 $R_3$-치환기의 입체장과 소수성에 의존적이었다. 그러므로 입체적으로 작은 소수성 치환기의 도입으로 논피에 대한 제초활성을 개선할수 있을 것으로 예상되었다.

The herbicidal activities against the pre-emergence of rice plant (Oryza sativa L.) and barnyard grass (Echinochloa crus-gall) with changing substituents $(R_1-R_4)$ of new 5-benzofuryl-2-[1-(alkoxyimino) alkyl]-3-hydroxycyclohex-2-en-1-one derivatives as substrate molecules were studied quantitatively using comparative molecular field analyses (CoMFA). The optimized CoMFA models (rice plant: A5 & barnyard grass: B3) were derived from atom based fit alignment and a combination of CoMFA fields. The two models for herbicidal activity against two plants showed the best predictability and fitness ($q^2$>0.6 & ${r^2}_{ncv.}$>0.94) for the herbicidal activities. Also, CoMFA-HINT contour maps showed that the selective herbicidal activity between rice plant and barnyard grass depends on the hydrophobicity of $R_2\;and\;R_3$ groups in molecule. Therefore, it is expected that the herbicidal activity against barnyard grass will be improved by the introduction of the steric bulk small and hydrophobic group.

키워드

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