Biopolym. Cell. 2017; 33(4):291-301.
http://dx.doi.org/10.7124/bc.00095B
Bioorganic Chemistry
Hit identification of CK2 inhibitors by virtual screening
1, 2Protopopov M. V., 2Starosyla S. A., 2Borovykov O. V., 2Sapelkin V. N., 3Bilokin Y. V., 2Bdzhola V. G., 2Yarmoluk S. M.
  1. Taras Shevchenko National University of Kyiv
    64, Volodymyrska Str., Kyiv, Ukraine, 01601
  2. Institute of Molecular Biology and Genetics, NAS of Ukraine
    150, Akademika Zabolotnoho Str., Kyiv, Ukraine, 03680
  3. OTAVA
    400 Applewood Crescent, Unit 100, Vaughan, Ontario, L4K 0C3 Canada

Abstract

Aim. To search for new CK2 inhibitors by virtual screening. Methods. Virtual screening of a small organic compounds library was performed by molecular docking using the Autodock 4.2.6 package and pharmacophore screening with the “PharmDeveloper” program. The compound activity was determined by in vitro biochemical tests using γ-P32 ATP. Results. 298 compounds were selected for biochemical testing according to the results of virtual screening. In vitro experiments showed that 18 compounds have inhibitory activity against CK2 with IC50 in the range of 1.4 to 20 μM. The active compounds belonged to 15 chemical classes. Conclusions. A number of effective CK2 inhibitors were found using molecular modeling and biochemical testing methods. LE values of these compounds were higher than 0.3 that makes these compounds excellent candidates for further drug development.
Keywords: protein kinase CK2, molecular docking, pharmacophore modeling, virtual screening, in vitro testing.
Full text: (PDF, in English)

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