Virtual screening (VS) approaches have been constantly increasing their applications into hit discovery process. In the last few years, we have performed an intensive screening campaign using different in silico strategies and combining them with a biochemistry validation. In the present work, using a consensus docking approach, we have identified a small family of novel protein kinase A (PKA) inhibitors. In particular, an anthraquinone derivative (compound 11) has shown an interesting inhibitory activity versus PKA with an IC50 value of 27 μM.
Scouting Novel Protein Kinase A (PKA) Inhibitors by Using a Consensus Docking-Based Virtual Screening Approach
COZZA, GIORGIO;GIANONCELLI, ALESSANDRA;MEGGIO, FLAVIO;ZAGOTTO, GIUSEPPE;MORO, STEFANO
2009
Abstract
Virtual screening (VS) approaches have been constantly increasing their applications into hit discovery process. In the last few years, we have performed an intensive screening campaign using different in silico strategies and combining them with a biochemistry validation. In the present work, using a consensus docking approach, we have identified a small family of novel protein kinase A (PKA) inhibitors. In particular, an anthraquinone derivative (compound 11) has shown an interesting inhibitory activity versus PKA with an IC50 value of 27 μM.File in questo prodotto:
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