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

Academic Article
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Overview

authors

  • Cosconati, S.
  • Marinelli, L.
  • La Motta, C.
  • Sartini, S.
  • Da Settimo, F.
  • Olson, Arthur
  • Novellino, E.

publication date

  • September 2009

journal

  • Journal of Medicinal Chemistry  Journal

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.

subject areas

  • Aldehyde Reductase
  • Drug Evaluation, Preclinical
  • Enzyme Inhibitors
  • Humans
  • Inhibitory Concentration 50
  • Ligands
  • Models, Molecular
  • Protein Conformation
  • User-Computer Interface
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Identity

International Standard Serial Number (ISSN)

  • 0022-2623

Digital Object Identifier (DOI)

  • 10.1021/jm901045w

PubMed ID

  • 19719141
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Additional Document Info

start page

  • 5578

end page

  • 5581

volume

  • 52

issue

  • 18

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