title: 3D-QSAR studies of some tetrasubstituted pyrazoles as COX-II inhibitors.
abstract: Pharmacophore mapping studies were undertaken for a series of molecules belonging to tetrasubstituted pyrazoles as canine COX-II inhibitors. A six point pharmacophore with 3 hydrogen bond acceptors (A), one hydrophobic group (H) and two aromatic rings (R) as pharmacophoric feature was developed. The pharmacophoric hypothesis yielded a statistically significant 3D-QSAR model, with a correlation coefficient of r2 = 0.958. The developed pharmacophore model was externally validated by predicting the activity of test set molecules. The squared predictive correlation coefficient of 0.852 was observed between experimental and predicted activity values of test set molecules. The geometry and features of pharmacophore model describe the key structure-activity relationship of COX-II inhibitors, can predict their activities, and can thus be used to design novel inhibitors.
authors.affiliation: M. M. College of Pharmacy, M. M. University, Mullana (Ambala), Haryana, India. girish_pharmacist92@rediffmail.com
authors.forename: Girish Kumar
authors.initials: GK
authors.lastname: Gupta
authors.forename: Ajay
authors.initials: A
authors.lastname: Kumar
mesh_terms: D000818:Animals; D001665:Binding Sites; D003198:Computer Simulation; D017076:Computer-Aided Design; D052246:Cyclooxygenase 2 Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D004285:Dogs; D015195:Drug Design; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D008968:Molecular Conformation; D011487:Protein Conformation; D011720:Pyrazoles / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results
chemical_list: D052246:Cyclooxygenase 2 Inhibitors; D011720:Pyrazoles