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.
Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors / A. Thiry;M. Ledecq;A. Cecchi;R. Frederick;J. Dogné;C. T. Supuran;J. Wouters;B. Masereel. - In: BIOORGANIC & MEDICINAL CHEMISTRY. - ISSN 0968-0896. - STAMPA. - 17:(2009), pp. 553-557. [10.1016/j.bmc.2008.11.071]
Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors.
SUPURAN, CLAUDIU TRANDAFIR;
2009
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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