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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 12
BKCSDE 27(12)
December 20, 2006 

 
Title
QSAR Studies on 6-Nitroquipazine Analogues as Serotonin Transporter
Author
In Young Lee, Kyung A Lee, Bon-Su Lee, Dae Yoon Chi, Chan Kyung Kim*
Keywords
CoMFA, Serotonine transporter, 6-Nitroquipazine analogues
Abstract
3D-QSAR model that correlates the biological activities with the chemical structures of quipazine derivatives acting on the serotonine transporter (SERT) was developed by comparative molecular field analysis (CoMFA). Total 8 models were constructed and a more accurate model, using close 1 A grid spacing and StDev*Coefficients weight value gave better results. The contour maps with the best model, the resulting crossvalidated correlation (q2 = 0.744), and non-cross-validated correlation (r2 = 0.966) indicate the steric and electrostatic environment of inhibitors in the SERT binding pocket. This study can be used as a putative picture of the pharmacophore in the design of novel and potent inhibitors.
Page
1969 - 1975
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