Hit identification of CK2 inhibitors by virtual screening

• Дата: 2017
• Автори: Protopopov, M.V., Starosyla, S.A., Borovykov, O.V., Sapelkin, V.N., Bilokin, Y.V., Bdzhola, V.G., Yarmoluk, S.M.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут молекулярної біології і генетики НАН України 2017
• Назва видання: Вiopolymers and Cell
• Теми: Bioorganic Chemistry
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/152985
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: Hit identification of CK2 inhibitors by virtual screening / M.V. Protopopov, S.A. Starosyla, O.V. Borovykov, V.N. Sapelkin, Y.V. Bilokin, V.G. Bdzhola, S.M. Yarmoluk // Вiopolymers and Cell. — 2017. — Т. 33, № 4. — С. 291-301. — Бібліогр.: 30 назв. — англ.

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.