Pharmacophore modeling, virtual screening, and molecular docking studies for discovery of novel Carbonic anhydrase IX inhibitors

Carbonic anhydrase IX (CA IX) is considered as a potential target for cancer therapy. In order to identify new scaffolds compounds and use them for designing novel CA IX inhibitor, herein 3D pharmacophore hypotheses had been established. Hypo 1, the best pharmacophore hypothesis, which had highest cost difference, best correlation coefficient, and lowest root mean square deviation, was validated by test set and Fischer’s randomization methods, and it was used for chemical database virtual screening. The hit compounds were filtered by Lipinski’s rule of five and ADMET properties. Finally, 100 hits with good estimated activity values were used for docking studies. These hits may act as novel leads for CA IX inhibitors designing.