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J Med Chem. 2009 Sep 24;52(18):5578-81. doi: 10.1021/jm901045w.

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

Author information

1
Dipartimento di Chimica Farmaceutica e Tossicologica, Universita di Napoli "Federico II", Via D. Montesano 49, 80131 Napoli, Italy.

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.

PMID:
19719141
DOI:
10.1021/jm901045w
[Indexed for MEDLINE]

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