2. Academic Validation
  3. Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening

Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening

  • Eur J Med Chem. 2015;96:396-404. doi: 10.1016/j.ejmech.2015.04.032.
Isao Nakanishi 1,  Katsumi Murata 2,  Naoya Nagata 2,  Masakuni Kurono 2,  Takayoshi Kinoshita 3,  Misato Yasue 2,  Takako Miyazaki 2,  Yoshinori Takei 2,  Shinya Nakamura 4,  Atsushi Sakurai 4,  Nobuko Iwamoto 4,  Keiji Nishiwaki 4,  Tetsuko Nakaniwa 3,  Yusuke Sekiguchi 3,  Akira Hirasawa 2,  Gozoh Tsujimoto 2,  Kazuo Kitaura 2
Affiliations

Affiliations

  • 1 Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan; Faculty of Pharmacy, Department of Pharmaceutical Sciences, Kinki University, 3-4-1 Kowakae, Higashi-Osaka, Osaka 577-8502, Japan. Electronic address: [email protected].
  • 2 Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan.
  • 3 Graduate School of Science, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531, Japan.
  • 4 Faculty of Pharmacy, Department of Pharmaceutical Sciences, Kinki University, 3-4-1 Kowakae, Higashi-Osaka, Osaka 577-8502, Japan.
PMID: 25912672 DOI: 10.1016/j.ejmech.2015.04.032
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.

Keywords

In silico screening; Kinase inhibitor; Molecular similarity; Protein kinase CK2; Solvent dipole ordering.

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