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Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors |
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| Authors: | Anne Thiry Marie Ledecq Alessandro Cecchi Raphael Frederick Jean-Michel Dogné Caudiu T. Supuran Johan Wouters Bernard Masereel |
| Affiliation: | 1. Drug Design and Discovery Center, FUNDP, University of Namur, 61 rue de Bruxelles, 5000 Namur, Belgium;2. Polo Scientifico, Laboratorio di Chimica Bioinorganica, Rm. 188, Università degli Studi di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Florence, Italy |
| Abstract: | A three-dimensional pharmacophore model of CA IX inhibitors was generated and used to screen the ZINC database of commercially available compounds. The hits were docked in a CA IX homology model. By visualizing the binding mode and score of these compounds, six derivatives were selected and evaluated for their inhibitory potency against CA IX. A highly active CA IX inhibitor was identified which may be used as a lead to design novel such derivatives. |
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