Golub A. In silico design of protein kinase CK2 inhibitors

The object is inhibitory activity of small organic compounds towards human protein kinase CK2; the goal is development of new small molecule inhibitors and study their interactions with amino acid residues of the CK2 ATP binding site by molecular modeling methods; the methods are flexible molecular docking, molecular dynamics, thermodynamic integration, in vitro kinase assays; the novelty - calculation and investigation of the molecular dynamics of human CK2 and its complexes with new inhibitors, development of the binding mode for new CK2 inhibirtors, analysis of the structure-activity relationships of new CK2 inhibitors, analysis of the selectivity of new CK2 inhibitors; the results - identification of a number of new CK2 inhibitors among the 4-aminoquinazoline and 4-aminoquinoline derivatives, identification of 2 novel classes of CK2 inhibitors - tetrahalogeno-1,3-dioxo-2,3-dihydroisoindoles and 3-carboxy-4-(1H) quinolones; the field is molecular biology.