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Archives of Pharmacal Research

, Volume 27, Issue 10, pp 1001–1008 | Cite as

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

  • Nack -Do Sung
  • Young -Kwon Cho
  • Byoung -Mog Kwon
  • Kwan Hoon Hyun
  • Chan Kyung Kim
Research Article Article

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, 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.

Keywords

3D-QSAR CoMFA Cinnamaldehyde inhibitors Farnesyl protein transferase 

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Copyright information

© The Pharmaceutical Society of Korea 2004

Authors and Affiliations

  • Nack -Do Sung
    • 1
  • Young -Kwon Cho
    • 1
  • Byoung -Mog Kwon
    • 2
    • 1
  • Kwan Hoon Hyun
    • 3
    • 1
  • Chan Kyung Kim
    • 3
    • 1
  1. 1.Division of Applied Biology & ChemistryCollege of Agricultural & Life Sciences, Chungnam National UniversityDaejeonKorea
  2. 2.Korea and Anti-biotic Material RUKorea Research Institute of Bioscience and BiotechnologyDaejeonKorea
  3. 3.Department of ChemistryInha UniversityInchonKorea

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