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3D QSAR Studies on Cinnamaldehyde Analogues as Farnesyl Protein Transferase Inhibitors
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  • 3D QSAR Studies on Cinnamaldehyde Analogues as Farnesyl Protein Transferase Inhibitors
  • 3D QSAR Studies on Cinnamaldehyde Analogues as Farnesyl Protein Transferase Inhibitors
저자명
Nack-Do. Sung,Cho. Young-Kwon,Kwon. Byoung-Mog,Hyun. Kwan-Hoon,Kim. Chang-Kyung
간행물명
Archives of pharmacal research : a publication of the Pharmaceutical Society of Korea
권/호정보
2004년|27권 10호|pp.1001-1008 (8 pages)
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대한약학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.