Article

Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors.

Drug Design and Discovery Center, FUNDP, University of Namur, 61 rue de Bruxelles, 5000 Namur, Belgium.
Bioorganic & medicinal chemistry (impact factor: 2.82). 01/2009; 17(2):553-7. DOI:10.1016/j.bmc.2008.11.071 pp.553-7
Source: PubMed

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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Keywords

active
 
binding mode
 
CA IX homology model
 
commercially available compounds
 
compounds
 
design novel
 
hits
 
inhibitory potency
 
IX
 
IX inhibitor
 
IX inhibitors
 
three-dimensional pharmacophore model
 
ZINC database