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논문 기본 정보

자료유형
학술저널
저자정보
Lee, Jae-Heung (Korea University of Technology and Education) Myung, Pyung-Keun (Department of Pharmacology, Chungnam National University) Kim, Sang-Jin (Daejeon Health Sciences College) Sung, Nack-Do (Department of Applied Biology & Chemistry, Chungnam National University)
저널정보
한국응용생명화학회 Applied Biological Chemistry Applied Biological Chemistry 제53권 제4호
발행연도
2010.1
수록면
440 - 445 (6page)

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To search the minimum structural requirements for herbicidal evaluation of 5-($R_1$)-6-($R_2$)-N-($R_3$-Phenyl)-pyrazine-2-carboxamide analogues (1-19) as new class potent herbicide, 3D-QSARs models between the substituents ($R_1-R_3$) changes of the analogues and their herbicidal activity were derived and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indice analysis (CoMSIA) method. The herbicidal activity of the optimized CoMFA model I was principally dependent on steric fields. Also, it was found that the optimized CoMFA model I with the sensitivity to the perturbation (${d_q}^{2'}/dr^2_{yy'}=0.959$) and the prediction ($q^2=0.414$) produced by a progressive scrambling analyses were not dependent on chance correlation. Also, it was predicted that the herbicidal activity increases when large steric substituents were introduced to one part of ortho- and meta- position on N-phenyl ring as $R_3$-substituent and small steric substituents to the other part.

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