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- W2362604278 abstract "Molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) approaches were used to characterize the binding features of two different series of maleimide glycogen synthase kinase-3β (GSK-3β) inhibitors, 3-(indol-3-yl)-4-(1H-indazol-3-yl) maleimides and 3-(benzofuran-3-yl)-4-(indol-3-yl) maleimides. First, molecular docking was applied to characterize the binding modes and interactions between ligands and GSK-3β. A comparative molecular field analysis (CoMFA) and comparative molecular similarity indice analysis (CoMSIA) were then employed to develop 3D-QSAR models of 48 compounds. The excellent predictive capability of these 3D-QSAR models were validated by a satisfactory correlation coefficient using leave-one-out cross-validation q2 values (q2 values were 0.669 and 0.683 for CoMFA and CoMSIA, respectively). Satisfactory predictions on externally tested compounds also validated the models. Using the 3D-QSAR models, 9 molecules were designed with predicted good binding affinities in terms of molecular docking score and they also had good predicted values for inhibition." @default.
- W2362604278 created "2016-06-24" @default.
- W2362604278 creator A5048328162 @default.
- W2362604278 date "2009-01-01" @default.
- W2362604278 modified "2023-09-23" @default.
- W2362604278 title "Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors" @default.
- W2362604278 hasPublicationYear "2009" @default.
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