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  • Title: Pursuing aldose reductase inhibitors through in situ cross-docking and similarity-based virtual screening.
    Author: Cosconati S, Marinelli L, La Motta C, Sartini S, Da Settimo F, Olson AJ, Novellino E.
    Journal: J Med Chem; 2009 Sep 24; 52(18):5578-81. PubMed ID: 19719141.
    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 IC(50) below 3 muM. Six new compounds, structurally unrelated to the known ARIs, have been identified, opening up opportunity for lead optimization.
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