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

doi:10.1016/j.bmc.2008.11.071

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 journal › Article › peer-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 language	English
Pages (from-to)	553-557
Number of pages	5
Journal	Bioorganic & medicinal chemistry
Volume	17
Issue number	2
DOIs	https://doi.org/10.1016/j.bmc.2008.11.071
Publication status	Published - 15 Jan 2009

Keywords

Carbonic anhydrase
Pharmacophore
Sulfonamides
Virtual screening

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10.1016/j.bmc.2008.11.071

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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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AU - Thiry, Anne

AU - Ledecq, Marie

AU - Cecchi, Alessandro

AU - Frederick, Raphael

AU - Dogné, Jean Michel

AU - Supuran, Caudiu T.

AU - Wouters, Johan

AU - Masereel, Bernard

PY - 2009/1/15

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AB - 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.

KW - Carbonic anhydrase

KW - Pharmacophore

KW - Sulfonamides

KW - Virtual screening

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IS - 2

ER -

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

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Keywords

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