Design, synthesis, screening and molecular modeling study of a new series of ROS1 receptor tyrosine kinase inhibitors
- Design, synthesis, screening and molecular modeling study of a new series of ROS1 receptor tyrosine kinase inhibitors
- 무스타파; 박병선; 정수진; 유경호; 오창현; 조승주; 한동근; 이재열; 이소하
- Kinase inhibitors; ROS1; Glioblastoma multiforme; Homology modeling; Pyrazole
- Issue Date
- Bioorganic & medicinal chemistry letters
- VOL 19, NO 19, 5622-5626
- A series of rationally designed ROS1 tyrosine kinase inhibitors was synthesized and screened. Compound
12b has showed good potency with IC50 value of 209 nM, which is comparable with that of the reference
lead compound 1. Molecular modeling studies have been performed, that is, a homology model for ROS1
was built, and the screened inhibitors were docked into its major identified binding site. The docked
poses along with the activity data have revealed a group of the essential features for activity. Overall, simplification
of the lead compound 1 into compound 12b has maintained the activity, while facilitated the
synthetic advantages. A molecular interaction model for ROS1 kinase and inhibitors has been proposed.
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