Virtual docking approaches to protein kinase B inhibition

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

doi:10.1021/jm048962u

Virtual docking approaches to protein kinase B inhibition

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

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53 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 language	English (US)
Pages (from-to)	2278-2281
Number of pages	4
Journal	Journal of Medicinal Chemistry
Volume	48
Issue number	7
DOIs	https://doi.org/10.1021/jm048962u
State	Published - Apr 7 2005
Externally published	Yes

ASJC Scopus subject areas

Molecular Medicine
Drug Discovery

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AU - Easton, John B.

AU - Houghton, Peter J.

AU - Pellecchia, Maurizio

PY - 2005/4/7

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Virtual docking approaches to protein kinase B inhibition

Abstract

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