3D QSAR studies on cinnamaldehyde analogues as farnesyl protein transferase inhibitors
- 73 Downloads
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, 2A and 1Å. 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 (r2 cv) and the non-cross validated conventional value (r2 nCv) 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.
Keywords3D-QSAR CoMFA Cinnamaldehyde inhibitors Farnesyl protein transferase
Unable to display preview. Download preview PDF.
- Cho, Y. K., CoMFA on Cinnamaldehyde Analogues against FPTase Inhibitory Acitivity, Ph.D. thesis, Graduate school of Chungnam National University, Korea (2002).Google Scholar
- Lodish, H., Berk, A., Zipursky, S. L., Matsudaira, P., Baltimore, D., and Darnell, J., Molecular Cell Biology, W. H. Freeman and Company, New York, (1995).Google Scholar
- Podlogar, B. L., Muegge, I., and Brice, L. J., Computational methods to estimate drug development parameters.Curr. Opin. Drug Discovery Dev., 4, 102–109 (2001).Google Scholar
- Zhu, L., Hou, T., and Xu, X., Three-dimensional quantitative structure-activity relationship study on paullones as CDK inhibitors using CoMSIA and CoMFA.J. Mol. Model., 7, 223- 230 (2001).Google Scholar