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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 3
BKCSDE 30(3)
March 20, 2009

Title	3D-QSARs of Herbicidal 2-N-Phenylisoindolin-1-one Analogues as a New Class of Potent Inhibitors of Protox
Author	Min Gyu Soung, Yoon Jung Lee, Nack Do Sung*
Keywords	3D-QSAR, CoMFA, CoMSIA, 2-N-Phenylisoindolin-1-one analogues, Protox
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 (FF: r²_cv.; 0.973 & r²_ncv.; 0.612) was higher than that of CoMFA model 1 (AF: r²_cv.; 0.414 & r²_ncv.; 0.909). 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 R2 position and positive favor group are substituted on C₂, C₃, and C₅ atom in phenyl ring of R₂ position. And the inhibition activities are expected to increase when hydrophobic favor group is substituted on C₁ and C₃ atom in phenyl ring of R₂ position and Cl atom of R₁ position and hydrophilic favor groups are substituted on C₄ atom in phenyl ring of R₂ position and the terminal group of R₁ position.
Page	613 - 617
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