Aldose reductase (ALR2) is a critical enzyme in the development of the major complications of diabetes mellitus. Herein, new molecular entities active against ALR2 were discovered through an integrated receptor- and ligand-based virtual screening campaign. Twelve candidates were found to inhibit this enzyme in the micromolar range including two ligands having an IC50 below 3 μM. Six new compounds, structurally unrelated to the known ARIs, have been identified, opening up opportunity for lead optimization. © 2009 American Chemical Society.

Pursuing aldose reductase inhibitors through in situ cross-docking and similarity-based virtual screening

COSCONATI, Sandro;
2009

Abstract

Aldose reductase (ALR2) is a critical enzyme in the development of the major complications of diabetes mellitus. Herein, new molecular entities active against ALR2 were discovered through an integrated receptor- and ligand-based virtual screening campaign. Twelve candidates were found to inhibit this enzyme in the micromolar range including two ligands having an IC50 below 3 μM. Six new compounds, structurally unrelated to the known ARIs, have been identified, opening up opportunity for lead optimization. © 2009 American Chemical Society.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11591/163485
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