Computational identification of phytochemicals as glycogen synthase kinase 3 beta (GSK3β) inhibitors for therapeutic applications in chronic diseases.

ABSTRACT: Glycogen synthase kinase-3 beta (GSK-3β) is a serine/threonine kinase implicated in various diseases such as Alzheimer's, diabetes, and cancer, making it a pivotal therapeutic target. This study uniquely integrates a curated phytochemical library with comprehensive ADMET filtering and 200 ns molecular dynamics (MD) simulations to identify stable GSK-3β inhibitors, offering deeper mechanistic and dynamic insights than previous docking-based studies. ADMET profiling shortlisted 49 compounds, with uzarigenin, jatrophone, chrysin, and podolide exhibiting superior binding affinities compared to Tideglusib (-8.53 kcal/mol). Among these, jatrophone displayed the highest binding affinity (9.00 kcal/mol), followed by uzarigenin (8.63 kcal/mol) and podolide (8.60 kcal/mol), indicating stronger inter

SUBMITTER: Azmal M 

PROVIDER: S-EPMC12504415 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature