3D-QSAR studies of farnesyltransferase inhibitors: a comparative molecular field analysis approach.
3D-QSAR analysis has been performed on a series of previously synthesized benzonitrile derivatives, which were screened as farnesyltransferase inhibitors, using comparative molecular field analysis (CoMFA) with partial least-square fit to predict the steric and electrostatic molecular field interactions for the activity. The CoMFA study was carried out using a training set of 34 compounds. The predictive ability of the model developed was assessed using a test set of eight compounds (r(pred)(2) as high as 0.770). The analyzed 3D-QSAR CoMFA model has demonstrated a good fit, having r(2) value of 0.991 and cross-validated coefficient q(2) value as 0.619. The analysis of CoMFA contour maps provided insight into the possible modification of the molecules for better activity.
Puntambekar
Devendra
D
Pharmacy Department, Faculty of Technology and Engineering, The M.S. University of Baroda, Vadodara 390 001, India.
Giridhar
Rajani
R
Yadav
Mange Ram
MR
D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D051231:Farnesyltranstransferase / Q000037:antagonists & inhibitors*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity
D004791:Enzyme Inhibitors; D051231:Farnesyltranstransferase