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

Anne Thiry, Marie Ledecq, Alessandro Cecchi, Raphael Frederick, Jean Michel Dogné, Caudiu T. Supuran, Johan Wouters, Bernard Masereel

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)553-557
Number of pages5
JournalBioorganic and Medicinal Chemistry
Volume17
Issue number2
DOIs
Publication statusPublished - 15 Jan 2009

Keywords

  • Carbonic anhydrase
  • Pharmacophore
  • Sulfonamides
  • Virtual screening

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