Abstract

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.