title: Design, synthesis and evaluation of 2-phenylisothiazolidin-3-one-1,1-dioxides as a new class of human protein kinase CK2 inhibitors.
abstract: The synthesis and in vitro evaluation of 40 new 2-phenylisothiazolidin-3-one-1,1-dioxide derivatives are described. The optimization based on biological screening data and molecular modeling resulted in a 10-fold increase in inhibitory activity compared with previously reported inhibitors of this class and led to the identification of 3-{[2-chloro-4-(1,1-dioxido-3-oxoisothiazolidin-2-yl)benzoyl]amino}benzoic acid, a potent inhibitor of human protein kinase CK2 (ІC₅₀ = 1.5 μM).
authors.affiliation: Institute of Molecular Biology and Genetics, NAS of Ukraine , Kyiv , Ukraine and.
authors.forename: Maksym O
authors.initials: MO
authors.lastname: Chekanov
authors.forename: Olga V
authors.initials: OV
authors.lastname: Ostrynska
authors.forename: Anatoliy R
authors.initials: AR
authors.lastname: Synyugin
authors.forename: Volodymyr G
authors.initials: VG
authors.lastname: Bdzhola
authors.forename: Sergiy M
authors.initials: SM
authors.lastname: Yarmoluk
mesh_terms: D000255:Adenosine Triphosphate / Q000737:chemistry*; D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry*; D047390:Casein Kinase II / Q000037:antagonists & inhibitors* / Q000737:chemistry; D020134:Catalytic Domain; D003499:Cyclic S-Oxides / Q000138:chemical synthesis / Q000737:chemistry*; D015195:Drug Design; D057075:Enzyme Assays; D057166:High-Throughput Screening Assays; D006801:Humans; D062105:Molecular Docking Simulation; D009842:Oligopeptides / Q000737:chemistry; D011487:Protein Conformation; D047428:Protein Kinase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry*; D054852:Small Molecule Libraries / Q000138:chemical synthesis / Q000737:chemistry*; D013329:Structure-Activity Relationship; D014584:User-Computer Interface; D062368:meta-Aminobenzoates / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: C000594155:3-((2-chloro-4-(1,1-dioxido-3-oxoisothiazolidin-2-yl)benzoyl)amino)benzoic acid; D000970:Antineoplastic Agents; D003499:Cyclic S-Oxides; D009842:Oligopeptides; D047428:Protein Kinase Inhibitors; D054852:Small Molecule Libraries; D062368:meta-Aminobenzoates; D000255:Adenosine Triphosphate; D047390:Casein Kinase II
keywords: 2-phenylisothiazolidin-3-one-1,1-dioxides; CK2 inhibitors; molecular docking