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December 7, 2025Scientific ReportsOpen Access

Machine learning guided virtual screening of FDA approved drugs targeting GSK-3β in Alzheimer’s disease

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Authors

BKB.S. Hemanth KumarBDBasavana Gowda Hosur DineshDADamodar Nayak Ammunje

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Overview

Virtual screening identifies dolutegravir as an potential GSK-3β inhibitor in Alzheimer's disease, highlighting fruitful drug repurposing options.

Key Points

  • Dolutegravir showed high binding affinities with GSK-3β through docking analysis, indicating strong potential as an inhibitor.
  • The Random Forest model achieved an R² of 0.8178, demonstrating excellent prediction performance for GSK-3β inhibitors.
  • Molecular dynamics analysis revealed stable interactions with average RMSD values, supporting the docking results.
  • The findings underscore the promise of quantum chemistry and machine learning in accelerating drug repurposing efforts.

Cite This Study

Kumar et al. (2025) studied this question.

synapsesocial.com/papers/694020f72d562116f28fb2b8https://doi.org/10.1038/s41598-025-28605-2
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Also Consider

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  1. 1Integrated machine learning, molecular docking, and molecular dynamics simulations for in silico identification of GSK3β inhibitors for Alzheimer’s disease2026
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  3. 3In silico pipeline for GSK 3β inhibitor discovery in Alzheimer’s disease using pharmacophore screening, docking, ADME filtering, and MD validation2026
  4. 4Discovery of Small‐Molecules as Potential GSK‐3β Inhibitors for the Treatment of Alzheimer's Disease Using Pharmacophore‐Based Virtual Screening2024 · 10 citations
  5. 5Molecular docking studies and molecular dynamic simulation analysis: To identify novel ATP-competitive inhibition of Glycogen synthase kinase-3β for Alzheimer’s disease2024 · 2 citations