3D QSAR studies on cinnamaldehyde analogues as farnesyl protein transferase inhibitors

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Title
3D QSAR studies on cinnamaldehyde analogues as farnesyl protein transferase inhibitors
Author(s)
N D Sung; Y K Cho; Byoung-Mog Kwon; K H Hyun; C K Kim
Bibliographic Citation
Archives of Pharmacal Research, vol. 27, no. 10, pp. 1001-1008
Publication Year
2004
Abstract
Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies on 59 cinnamaldehyde analogues as Farnesyl Protein Transferase (FPTase) inhibitors were investigated using comparative molecular field analysis (CoMFA) with the PLS region-focusing method. Forty-nine training set inhibitors were used for CoMFA with two different grid spacings, 2? and 1?. Ten compounds, which were not used in model generation, were used to validate the CoMFA models. After the PLS analysis, the best predictive CoMFA model showed that the cross-validated value (r2cv) and the non-cross validated conventional value (r2ncv) are 0.557 and 0.950, respectively. From the CoMFA contour maps, the steric and electrostatic properties of cinnamaldehyde analogues can be identified and verified.
Keyword
3D-QSARcinnamaldehyde inhibitorsCoMFAfarnesyl protein transferase
ISSN
0253-6269
Publisher
Pharmaceutical Soc Korea
DOI
http://dx.doi.org/10.1007/BF02975421
Type
Article
Appears in Collections:
1. Journal Articles > Journal Articles
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