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Title 

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

Authors 

N D SungY K ChoByoung-Mog KwonK H HyunC K Kim

Publisher 

Pharmaceutical Society of Korea

Issue Date 

2004

Citation 

Archives of Pharmacal Research, vol. 27, no. 10, pp. 1001-1008

Keywords 

3D-QSARcinnamaldehyde inhibitorsCoMFAfarnesyl protein transferasecinnamaldehydeenzyme inhibitorp21(ras) farnesyl protein transferasep21(ras) farnesyl-protein transferasetransferasealkyl and aryl transferases

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.

ISSN 

0253-6269

Link 

http://dx.doi.org/10.1007/BF02975421

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2017-04-19


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