Exploring novel and potent glycogen synthase kinase-3β inhibitors through systematic drug designing approach.

ABSTRACT: Significant implications of glycogen synthase kinase-3β (GSK-3β) have been reported in various neuronal disorders and malignant cancers. GSK-3β modulates diverse protein targets through phosphorylation, and its aberrant activity leads to neurological complications as well as tumour onset. Therefore, inhibiting GSK-3β activity through active-site fitting molecules may offer a favourable strategy for intercepting these disorders. This comprehensive study used multiple assays in tandem in order to explore the most potent GSK-3β inhibitor. Following structural similarity screening, 135 molecular docking and 135 standard MM-GBSA experiments were performed using AZD1080, a known inhibitor as standard. Among the 32 molecules demonstrating a stronger binding affinity than reference, only the two m

SUBMITTER: Ganai SA 

PROVIDER: S-EPMC11791084 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature