농약과학회지 (The Korean Journal of Pesticide Science)

  • 제14권3호
  • /
  • Pages.191-198
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  • 2010
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  • 1226-6183(pISSN)
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  • 2287-2051(eISSN)
한국농약과학회 (The Korean Society of Pesticide Science)
권호 표지

두 점박이 응애(Tetranychus urticae)에 대한 N'-phenyl-N-methylformamidine 유도체의 살충활성과 새로운 고활성 화합물들의 설계

Insecticidal Activity of N'-phenvl-N-Methylformamidine Analogues against Two Spotted Spider Mite (Tetranychus urticae) and Design of New Potent Compounds

  • 이채황 (충남대학교 농업생명과학대학 응용생물화학과) ;
  • 최원석 (충남대학교 농업생명과학대학 응용생물화학과) ;
  • 이동국 (목우연구소(주)) ;
  • 정근회 (목우연구소(주)) ;
  • 고영관 (한국화학연구원 바이오소재연구센터) ;
  • 김태준 ((주)동부한농 동부기술원) ;
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학과)
  • Lee, Jae-Whang (Department of Applied Biology & Chemistry, College of Agriculture and Life Science, Chungnam National University) ;
  • Choi, Won-Seok (Department of Applied Biology & Chemistry, College of Agriculture and Life Science, Chungnam National University) ;
  • Lee, Dong-Guk (Moghu Research Center Ltd.) ;
  • Chung, Kun-Hoe (Moghu Research Center Ltd.) ;
  • Ko, Young-Kwan (Korea Research Institute of Chemical Technology) ;
  • Kim, Tae-Joon (Dongbu Advanced Research Institute) ;
  • Sung, Nack-Do (Department of Applied Biology & Chemistry, College of Agriculture and Life Science, Chungnam National University)
  • 투고 : 2010.08.13
  • 심사 : 2010.08.23
  • 발행 : 2010.09.30
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초록

새로운 고활성의 살충성 화합물을 예측하고 설계하기 위하여 N'-phenyl-N-methylformamidine 유도체들의 두점박이 응애(Tetranychus urticae)에 대한 살충활성과 물리-화합적인 설명인자들 사이의 2차원적인 정량적 구조-활성관계(2D-QSAR)와 분자 홀로그래피적인 정량적 구조-활성관계(HQSAR)를 구체적으로 검토하였다. 2D-QSAR 모델(1 및 3)로부터 입체적인 요소로서 $R_3$-치환기의 폭($B_2$)과 $R_4$-치환기의 적정한 전체 쌍극자능율값(TDM=2.025 D)이 살충활성에 주로 영향을 미쳤으며 살충활성은 $R_3$- 및 $R_4$-치환기들에 의존적이었다. 특히, 2D-QSAR 모델(3)과 HQSAR 모델 F2에 의하여 설계된 새로운 유력한 활성화합물(P1; $EC_{50}$=0.516 ppm)의 살충활성은 Amitraz에 비하여 약 34.3배 높을 것으로 예측되었다.

To predict and design of new potent insecticidal compounds, the two dimensional quantitative structure-activity relationships (2D-QSARs) and molecular hologram quantitative structure-activity relationships (HQSARs) between the various physicochemical parameters as descripters of N'-phenyl-N-methylformamidine analogues (1-22) and their insecticidal activity against the two spotted spider mite (Tetranychus urticae) were discussed quantitatively. From 2D-QSAR models (1 & 3), the width ($B_2$) of $R_3$-group as sterically factor and optimal total dipole moment (TDM=2.025D) of $R_4$-group were mainly influenced to increase the activity. Therefore, the activities were depend upon the $R_3$- and $R_4$-groups. Particularly, it is predicted that the activity of newly designed potent compound (PI; $EC_{50}$=0.516 ppm) by 2D-QSAR models (3) and HQSAR model F2 was about 34.3 fold higher than that of the commercialized insecticide, Amitraz ($EC_{50}$=17.7 ppm).

키워드

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