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

Mahir Azmal, Jibon Kumar Paul, Omar Faruk Talukder, Anm Shah Newaz Been Haque, Ajit Ghosh

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 citing paper in PubMed.

Neuroinflammation mediated repurposing of clemastine for Alzheimer's disease through network pharmacology, molecular dynamics, and experimental validation studies.Inflammopharmacology · 2026
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5 · Who and what money

Authors and funding

5 authors.

Mahir AzmalDepartment of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, 3114, Bangladesh.

Jibon Kumar PaulDepartment of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, 3114, Bangladesh.

Omar Faruk TalukderDepartment of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, 3114, Bangladesh.

Anm Shah Newaz Been HaqueDepartment of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, 3114, Bangladesh.

Ajit GhoshDepartment of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, 3114, Bangladesh. aghosh-bmb@sust.edu.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

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 interactions with GSK-3β. Molecular dynamics simulations confirmed stability for uzarigenin and podolide over 200 nanoseconds, supported by RMSD, SASA, and Rg analyses. Principal component and covariance analyses revealed strong residue interactions in these complexes. KEGG pathway analysis highlighted the role of GSK-3β inhibitors in Alzheimer's disease, Wnt signaling, and cancer pathways. This study identifies phytochemicals with potential therapeutic applications for neurodegenerative, cancer, and metabolic diseases, warranting further experimental validation.

Indexed as

Glycogen Synthase Kinase 3 betaPhytochemicalsProtein Kinase InhibitorsChronic DiseaseHumansMolecular Docking SimulationMolecular Dynamics SimulationGlycogen Synthase Kinase 3 betaPhytochemicalsProtein Kinase InhibitorsADMETDynamic simulationGSK-3β inhibitorMolecular dockingPhytochemicalsTherapeutic intervention

Identifiers

PMID41057428

DOI10.1038/s41598-025-17343-0

PMCPMC12504415

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LicenceCC BY-NC-ND

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.