Title: Scouting Novel Protein Kinase A (PKA) Inhibitors by Using a Consensus Docking-Based Virtual Screening Approach
VOLUME: 6 ISSUE: 5
Author(s):Nicola Zonta, Giorgio Cozza, Alessandra Gianoncelli, Oliver Korb, Thomas E. Exner, Flavio Meggio, Giuseppe Zagotto and Stefano Moro
Affiliation:Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, Via Marzolo, 5–35131 Padova, Italy.
Keywords:Virtual screening (VS), Molecular docking, Protein kinase A (PKA)
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.
