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

Thiry, Anne;Ledecq, Marie;Cecchi, Alessandro;Frédérick, Raphaël;Masereel, Bernard;et.al.
(2009) Bioorganic & Medicinal Chemistry : the tetrahedron journal for research at the interface of chemistry and biology — Vol. 17, n° 2, p. 553-557 (2009)

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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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Thiry, A., Ledecq, M., Cecchi, A., Frédérick, R., Dogné, J.-M., Supuran, C. T., Wouters, J., & Masereel, B. (2009). Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors. Bioorganic & Medicinal Chemistry : the tetrahedron journal for research at the interface of chemistry and biology, 17(2), 553-557. https://doi.org/10.1016/j.bmc.2008.11.071 (Original work published 2009)