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- W233697419 abstract "3D-QSARs for the inhibition activities against protox by herbicidal 2-N-phenylisoindolin-1-one derivatives were studied quantitatively using CoMFA and CoMSIA methods. The result of the statistical quality of optimized CoMSIA model 2 (<TEX>$FF:;{r^2}_{cv.};;0.973;&;{r^2}_{ncv.};;0.612$</TEX>) was higher than that of CoMFA model 1 (<TEX>$AF:;{r^2}_{cv.};;0.414;&;{r^2}_{ncv.};;0.909$</TEX>). Also, the relative contribution of the optimized CoMSIA model 2 showed the steric (24.6%), electrostatic (31.0%), hydrophobic (ClogP, 23.4%) and H-bond acceptor field (21.0%), respectively. From the results of the contour maps, the protox inhibition activities are expected to increase when steric favor and H-bond acceptor favor groups are substituted on <TEX>$R_2$</TEX> position and positive favor group are substituted on <TEX>$C_2,;C_3,;and;C_5$</TEX> atom in phenyl ring of <TEX>$R_2$</TEX> position. And the inhibition activities are expected to increase when hydrophobic favor group is substituted on <TEX>$C_1,;C_3$</TEX> atom in phenyl ring of <TEX>$R_2$</TEX> position and <TEX>$C_1$</TEX> atom of <TEX>$R_2$</TEX> position and hydrophilic favor groups are substituted on <TEX>$C_4$</TEX> atom in phenyl ring of <TEX>$R_1$</TEX> position and the terminal group of <TEX>$R_1$</TEX> position." @default.
- W233697419 created "2016-06-24" @default.
- W233697419 date "2009-03-20" @default.
- W233697419 modified "2023-09-25" @default.
- W233697419 title "3D-QSARs of Herbicidal 2-N-Phenylisoindolin-1-one Analogues as a New Class of Potent Inhibitors of Protox" @default.
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- W233697419 doi "https://doi.org/10.5012/bkcs.2009.30.3.613" @default.
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