Virtual docking approaches to protein kinase B inhibition

Martino Forino, Dawoon Jung, John B. Easton, Peter J. Houghton, Maurizio Pellecchia

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50 Scopus citations

Abstract

We examined some in silico approaches to identify Akt (protein kinase B) inhibitors. Experimental validation of selected compounds was achieved using a fluorescence-based enzymatic assay and a substrate phosphorylation assay involving the protein GSK-3. We report on success and failure obtained by using several strategies including FlexX, GOLD, and CSCORE, where the 100-200 top-scoring compounds from a 50000-compound library were experimentally tested. This study led to the identification of low micromolar Akt1 inhibitors.

Original languageEnglish (US)
Pages (from-to)2278-2281
Number of pages4
JournalJournal of Medicinal Chemistry
Volume48
Issue number7
DOIs
Publication statusPublished - Apr 7 2005

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ASJC Scopus subject areas

  • Molecular Medicine
  • Drug Discovery

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