Background: Serine/threonine protein kinase CK2 is involved in the regulation of a number
of cellular functions such as cell growth, proliferation, differentiation and apoptosis. Increased activity
of CK2 is associated with the development of different types of cancer, inflammatory response,
pain and virus infections. Therefore, protein kinase CK2 is an attractive molecular target for the development
of small-molecular inhibitors which can be important compounds for pharmaceutical application.
Objective: The main aim of this research is to identify novel chemical class of CK2 inhibitors with
good lead-like properties.
Methods: In order to find novel CK2 inhibitors, virtual screening experiments were performed using
Autodock software. Best-scored compounds were tested in vitro using P32 radioactive kinase assay.
Results: Small-molecular inhibitors of protein kinase CK2 were identified among the derivatives of
1,3-thiazole-5-carboxylic acid. The most active compound inhibited CK2 with IC50 value of 0.4 μM.
Ligand efficiency for studied derivatives of 1,3-thiazole-5-carboxylic acid was in the range from 0.45
to 0.56 kcal/mol/non-hydrogen atom.
Conclusion: Considering the fact that the lower limit for ligand efficiency parameter is 0.3, the identified
CK2 inhibitors among the derivatives of 1,3-thiazole-5-carboxylic acid are excellent candidates
for further lead optimization.