Design, synthesis, screening and molecular modeling study of a new series of ROS1 receptor tyrosine kinase inhibitors

Title
Design, synthesis, screening and molecular modeling study of a new series of ROS1 receptor tyrosine kinase inhibitors
Authors
무스타파박병선정수진유경호오창현조승주한동근이재열이소하
Keywords
Kinase inhibitors; ROS1; Glioblastoma multiforme; Homology modeling; Pyrazole
Issue Date
2009-10
Publisher
Bioorganic & medicinal chemistry letters
Citation
VOL 19, NO 19, 5622-5626
Abstract
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.
URI
http://pubs.kist.re.kr/handle/201004/35842
ISSN
0960-894X
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KIST Publication > Article
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