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.

Keywords: Virtual screening (VS), Molecular docking, Protein kinase A (PKA)