| Abstract
| - The three-dimensional structures of 3-anilino-4-arylmaleimides, selective GSK-3β inhibitors, were correlatedto their biological affinities by 3D-QSAR studies (CoMFA method). The cocrystallographic data of GSK-3β vs 3-anilino-4-arylmaleimide allowed us to compare 3D-QSAR results to experimental intermolecularinteractions. The results of the CoMFA analysis did not really correspond to the interactions recorded in theactive site, but they characterized fundamental features (areas of the active site) of the interactions ligand−receptor. These studies were the starting point to analyze a new GSK-3β ligand, a thieno[2,3-b]pyrrolizinonederivative. This comparison based on docking and simulation approaches allowed us to confirm onepreferential orientation of this ligand inside the active site, explaining the relationship with the reference3-anilino-4-arylmaleimide derivatives and its biological affinity.
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