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

Molecular Medicine

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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 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
Publication status	Published - Apr 7 2005

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ASJC Scopus subject areas

Molecular Medicine
Drug Discovery

Cite this

Forino, M., Jung, D., Easton, J. B., Houghton, P. J., & Pellecchia, M. (2005). Virtual docking approaches to protein kinase B inhibition. Journal of Medicinal Chemistry, 48(7), 2278-2281. https://doi.org/10.1021/jm048962u

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10.1021/jm048962u