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

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)
Publication Information
Applied Biological Chemistry / v.48, no.3, 2005 , pp. 252-257 More about this Journal
Abstract
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.
Keywords
2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropionamides; herbicidal activity; pre-emergence barnyard grass; CoMFA & CoMSIA model; Echinochloa crus-galli;
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