Hit identification of FGFR1 inhibitors using receptor-based virtual screening

• Дата: 2019
• Автори: Tarnavskiy, S.S., Protopopov, M.V., Borovykov, O.V., Pryhodko, A.O., Bdzhola, V.G., Yarmoluk, S.M.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут молекулярної біології і генетики НАН України 2019
• Назва видання: Вiopolymers and Cell
• Теми: Bioorganic Chemistry
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/154388
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: Hit identification of FGFR1 inhibitors using receptor-based virtual screening / S.S. Tarnavskiy, M.V. Protopopov, O.V. Borovykov, A.O. Pryhodko, V.G. Bdzhola, S.M. Yarmoluk // Вiopolymers and Cell. — 2019. — Т. 35, № 2. — С. 143-151. — Бібліогр.: 24 назв. — англ.

Aim. To identify novel FGFR1 inhibitors using the virtual screening approach. Methods. Virtual screening of a small organic compounds library was performed by molecular docking using the Autodock 4.2.6 program package. The compounds activity was determined by in vitro biochemical tests using γ-32P ATP. Results. In vitro experiments demonstrated that 18 compounds belonging to three chemical classes had an inhibitory activity against FGFR1 with IC50 values in the range from 1.8 to 71 μM. Conclusions. Several FGFR1 inhibitors were found using molecular modeling and biochemical testing. These compounds are excellent candidates for further chemical optimization.