ArticleJournal, genetic engineering & biotechnology2021
High-throughput screening of natural compounds and inhibition of a major therapeutic target HsGSK-3β for Alzheimer's disease using computational approaches.
Article in Journal, genetic engineering & biotechnology, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed, 21 citations in OpenAlex.
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- In Silico Identification of Natural SIRT1 Inhibitors through Molecular Docking, Dynamics Simulation, and MM/PBSA.Cell biochemistry and biophysics · 2026Article
- Computer-aided Drug Design for Alzheimer's Disease: Recent Advancements and Future Perspectives.Current topics in medicinal chemistry · 2026Review
- Identification of Novel Scaffolds Against GSK-3β for Targeting Alzheimer's Disease Through Molecular Modeling Techniques.Cellular and molecular neurobiology · 2025Article
- Proteogenomic Approaches for Diseasome Studies.Methods in molecular biology (Clifton, N.J.) · 2025Review
- Signalling Pathways Involved in Microglial Activation in Alzheimer's Disease and Potential Neuroprotective Role of Phytoconstituents.CNS & neurological disorders drug targets · 2024Review
- 1,2,3,4,6-Pentagalloyl glucose of Pistacia lentiscus can inhibit the replication and transcription processes and viral pathogenesis of SARS-COV-2.Molecular and cellular probes · 2022Article
- Unraveling structural and conformational dynamics of DGAT1 missense nsSNPs in dairy cattle.Scientific reports · 2022Article
- Structural insights into inhibition of PRRSV Nsp4 revealed by structure-based virtual screening, molecular dynamics, and MM-PBSA studies.Journal of biological engineering · 2022Article
- Disruption of DYRK1A-induced hyperphosphorylation of amyloid-beta and tau protein in Alzheimer's disease: An integrative molecular modeling approach.Frontiers in molecular biosciences · 2022Article
- Reappraisal of trifluperidol against Nsp3 as a potential therapeutic for novel COVID-19: a molecular docking and dynamics study.Future virology · 2021Article
- Design, Synthesis, Molecular Dynamics Analysis, and Biological Evaluation of New Urea Derivatives in an Animal Model of Alzheimer Disease.Iranian journal of pharmaceutical research : IJPRArticle
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
backgroundAlzheimer'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.
resultsWe 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 analysis. From here, we have selected 20 compounds those were good in terms of pharmacokinetic parameters. All these compounds were re-docked by using Autodock Vina followed by Autodock. Four best compounds were employed for MDS and here predicted RMSD, RMSF, Rg, hydrogen bonds, SASA, PCA, and binding-free energy. From all these analyses, we have concluded that out of 167,741 compounds, the ZINC15968620, ZINC15968622, and ZINC70707119 can act as lead compounds against HsGSK-3β to reduce the hyperphosphorylation.
conclusionThe study suggested three compounds (ZINC15968620, ZINC15968622, and ZINC70707119) have great potential to be a drug candidate and can be tested using in vitro and in vivo experiments for further characterization and applications.
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