Based on the GSK-3β crystal structure and through rational drug design and molecule docking simulations, we designed and screened novel pyrrolo[2,3-b]pyridine-based GSK-3β inhibitors with the incorporation of 8-hydroxyquinoline motif as a bidentate ligand to target AD metal dyshomeostasis as well. The gene discussed is GSK3B; the disease is Alzheimer disease.