3D QSAR studies on cinnamaldehyde analogues as farnesyl protein transferase inhibitors.
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 1A. 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.
Sung
Nack-Do
ND
Division of Applied Biology & Chemistry, College of Agricultural & Life Sciences, Chungnam National University, Daejeon 305-764, Korea.
Cho
Young-Kwon
YK
Kwon
Byoung-Mog
BM
Hyun
Kwan Hoon
KH
Kim
Chan Kyung
CK
D000171:Acrolein / Q000031:analogs & derivatives* / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D000465:Algorithms; D019883:Alkyl and Aryl Transferases / Q000037:antagonists & inhibitors*; D001185:Artificial Intelligence; D004563:Electrochemistry; D004791:Enzyme Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results
D004791:Enzyme Inhibitors; D000171:Acrolein; D019883:Alkyl and Aryl Transferases; C064911:p21(ras) farnesyl-protein transferase; C012843:cinnamaldehyde