Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening.
Basic Information
ID: ALA3414502
Journal: Eur J Med Chem
Title: Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening.
Authors: Nakanishi I, Murata K, Nagata N, Kurono M, Kinoshita T, Yasue M, Miyazaki T, Takei Y, Nakamura S, Sakurai A, Iwamoto N, Nishiwaki K, Nakaniwa T, Sekiguchi Y, Hirasawa A, Tsujimoto G, Kitaura K.
Abstract: Novel protein kinase CK2 inhibitors were identified using the solvent dipole ordering virtual screening method. A total of 26 compounds categorized in 15 distinct scaffold classes inhibited greater than 50% of enzyme activity at 50 μM, and eight exhibited IC50 values less than 10 μM. Most of the identified compounds are lead-like and dissimilar to known inhibitors. The crystal structures of two of the CK2 complexes revealed the high accuracy of the predicted binding modes.
CiteXplore: 25912672
DOI: 10.1016/j.ejmech.2015.04.032
Patent ID: ┄