Archives of Pharmacal Research

The Pharmaceutical Society of Korea (대한약학회)
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3D QSAR Studies on Cinnamaldehyde Analogues as Farnesyl Protein Transferase Inhibitors

  • Nack-Do, Sung (Division of Applied Biology & Chemistry, College of Agricultural & Life Sciences, Chungnam National University) ;
  • Cho, Young-Kwon (Division of Applied Biology & Chemistry, College of Agricultural & Life Sciences, Chungnam National University) ;
  • Kwon, Byoung-Mog (Korea and Anti-biotic Material RU, Korea Research Institute of Bioscience and Biotechnology) ;
  • Hyun, Kwan-Hoon (Department of Chemistry, Inha University) ;
  • Kim, Chang-Kyung (Department of Chemistry, Inha University)
  • Published : 2004.01.01
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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, $2{\AA}\;and\;1{\AA}$ 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 $(r^2_{cv})$ and the non-cross validated conventional value$(r^2_{ncv})$ 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.

Keywords

References

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