title: 3D QSAR studies on cinnamaldehyde analogues as farnesyl protein transferase inhibitors.
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 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.
authors.affiliation: Division of Applied Biology & Chemistry, College of Agricultural & Life Sciences, Chungnam National University, Daejeon 305-764, Korea.
authors.forename: Nack-Do
authors.initials: ND
authors.lastname: Sung
authors.forename: Young-Kwon
authors.initials: YK
authors.lastname: Cho
authors.forename: Byoung-Mog
authors.initials: BM
authors.lastname: Kwon
authors.forename: Kwan Hoon
authors.initials: KH
authors.lastname: Hyun
authors.forename: Chan Kyung
authors.initials: CK
authors.lastname: Kim
mesh_terms: 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
chemical_list: D004791:Enzyme Inhibitors; D000171:Acrolein; D019883:Alkyl and Aryl Transferases; C064911:p21(ras) farnesyl-protein transferase; C012843:cinnamaldehyde