Research article summary (published 22 Sep 2009):

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

Full 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.

Author information

Author/s: Cosconati, Sandro (S); Marinelli, Luciana (L); La Motta, Concettina (C); Sartini, Stefania (S); Da Settimo, Federico (F); Olson, Arthur J (AJ); Novellino, Ettore (E);

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

Journal and publication information

Publication Type: Journal Article

Journal: Journal of medicinal chemistry (J Med Chem), published in United States. (Language: eng)

Reference: 2009-Sep; vol 52 (issue 18) : pp 5578-81

Dates: Created 2009/09/17; Completed 2009/10/14;

PMID: 19719141, status: MEDLINE (last retrieval date: 10/14/2009, IMS Date: )

Sourced from the National Library of Medicine. Abstract text and other information may be subject to copyright.

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MeSH headings (categories)

This article was linked to the MESH Headings shown below.

Aldehyde Reductase - antagonists & inhibitors; chemistry Drug Evaluation, Preclinical - methods Enzyme Inhibitors - chemistry; pharmacology Humans Inhibitory Concentration 50

Inhibitory Concentration 50 Ligands Models, Molecular Protein Conformation User-Computer Interface

Associated Chemicals: Enzyme Inhibitors (0) ; Ligands (0) ; Aldehyde Reductase (EC 1.1.1.21)

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