3D-QSAR AND MOLECULAR DOCKING STUDIES ON BISARYLMALEIMIDE SERIES AS GLYCOGEN SYNTHASE KINASE3? INHIBITORS
Srinivas Sangu*, Aparna Vema, Rajkamal Bigala, Saikiran Gadipally
ABSTRACT
The three dimensional quantitative structure activity relationship (3DQSAR)
models were developed for 30 bisarylmaleimide compounds
inhibiting the glycogen synthase kinase-β (GSK3β). The studies
included atom based 3D-QSAR model was developed for selected 30
compounds. The model showed a satisfactory statistical significance:
(r2 0.9691, r2cv 0.7876) were found to be more informative in
pinpointing the structural basis for the observed quantitative
differences of kinase inhibition. The results of the best QSAR model
were further compared with structure based investigations using
docking studies with x-ray crystal structure of gsk3 domine (pdb. Id.
1R0E).
Keywords: GSK-3? inhibitors, Kinase inhibitors, Bis aryl maleimides, Docking studies and QSAR studies.
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