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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: r2cv.; 0.973 & r2ncv.; 0.612) was higher than that of CoMFA model 1 (AF: r2cv.; 0.414 & r2ncv.; 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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