Pharmacophore mapping studies on pyrazoles as anti-proliferative agents.

Pharmacophore mapping investigations were carried out on a dataset of 36 pyrazole derivatives that demonstrate antiproliferative activity in human ovarian adenocarcinoma A2780 cells. Pharmacophore modeling is a powerful tool for activity prediction of the ligands. Three point pharmacophore model was developed with two hydrophobic groups, one hydrogen bond acceptor, as pharmacophoric features. The pharmacophore hypothesis AHH.14 with R2 value 0.909 yields a 3D-QSAR model which is statistically significant and best pharmacophore hypothesis. External validation of AHH.14 was performed by activity prediction of test set molecules with squared predictive correlation coefficient of 0.875 was observed between experimental and predicted activity values of test set molecules. AHH.14 pharmacophore model may offer potential for the design of antiproliferative agents via development of lead structures.