High-throughput screening of natural compounds and inhibition of a major therapeutic target HsGSK-3β for Alzheimer's disease using computational approaches.

ABSTRACT:

Background

Alzheimer's disease is a leading neurodegenerative disease worldwide and is the 6th leading cause of death in the USA. AD is a very complex disease and the drugs available in the market cannot fully cure it. The glycogen synthase kinase 3 beta plays a major role in the hyperphosphorylation of tau protein which forms the neurofibrillary tangles which is a major hallmark of AD. In this study, we have used a series of computational approaches to find novel inhibitors against GSK-3β to reduce the TAU hyperphosphorylation.

Results

We have retrieved a set of compounds (n=167,741) and screened against GSK-3β in four sequential steps. The resulting analysis of virtual screening suggested that 404 compounds show good binding affinity and can be employed for pharmacokinetic

SUBMITTER: Shukla R 

PROVIDER: S-EPMC8096881 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature