Chekanov M. Computer aided design and synthesis of 2-phenylisothiazolidin-3-one-1,1-dioxide and 2-aminopyrimidinone derivatives as protein kinase CK2 inhibitors

Inhibitory activity of small molecule organic compounds against human protein kinase CK2. Development of protein kinase CK2 inhibitors on the basis of 2-phenylisothiazolidin-3-one-1,1-dioxide and 2-aminopyrimidinone by methods of combinatorial chemistry and computer modeling. Laboratory organic synthesis, combinatorial synthesis, flexible molecular docking, NMR spectroscopy, gas chromatography-mass spectrometry, thin-layer chromatography. Methods for the synthesis of new derivatives of 2-phenylisothiazolidin-3-one-1,1-dioxide and 2-aminopyrimidinone as small molecule inhibitors of protein kinase CK2 have been developed. The structure activity relationship has been investigated for the synthesized compounds. The binding modes of the developed inhibitors in ATP-acceptor site of CK2 have been suggested. Scope of application is bioorganic, medicinal and pharmaceutical chemistry.