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Structural basis for the GSK-3 beta binding affinity and selectivity against CDK-2 of 1-(4-aminofurazan-3yl)-5-dialkylaminomethyl-1-H-[1,2,3] triazole-4-carboxylic acid derivatives

Title
Structural basis for the GSK-3 beta binding affinity and selectivity against CDK-2 of 1-(4-aminofurazan-3yl)-5-dialkylaminomethyl-1-H-[1,2,3] triazole-4-carboxylic acid derivatives
Type
Article in International Scientific Journal
Year
2005
Authors
Pande, V
(Author)
Other
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Ramos, MJ
(Author)
FCUP
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Journal
Vol. 15 No. 6
Pages: 5129-5135
ISSN: 0960-894X
Publisher: Elsevier
Scientific classification
FOS: Natural sciences > Chemical sciences
Other information
Authenticus ID: P-000-04K
Abstract (EN): A novel structural class of glycogen synthase kinase-30 inhibitors is modeled using quantum mechanics, automated docking, and molecular dynamics simulations. The proposed binding modes identify important hydrogen bonds and salt-bridges with the ATP-binding pocket of the kinase. The modeled complexes justify the observed structure activity relationships and provide a structural basis for the high selectivity of these inhibitors against cyclin dependent kinase-2.
Language: English
Type (Professor's evaluation): Scientific
No. of pages: 7
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