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

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

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.

langue originaleAnglais
Pages (de - à)553-557
Nombre de pages5
journalBioorganic and Medicinal Chemistry
Volume17
Numéro de publication2
Les DOIs
Etat de la publicationPublié - 15 janv. 2009

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