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

Add time:09/10/2019    Source:sciencedirect.com

A novel structural class of glycogen synthase kinase-3β 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.

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