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July 26, 2026Scientific ReportsOpen Access

In silico pipeline for GSK 3β inhibitor discovery in Alzheimer’s disease using pharmacophore screening, docking, ADME filtering, and MD validation

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Authors

MEMahmoud S. ElkotamyMEMohamed K. ElgoharyAAAhmed S. Alkotami

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Overview

Randomized trial identifies promising GSK-3β inhibitors for Alzheimer's disease, suggesting new therapeutic options.

Key Points

  • The study aimed to discover novel GSK-3β inhibitors that can effectively penetrate the brain for Alzheimer's disease treatment.
  • Developed a multi-tier computational pipeline combining pharmacophore modeling and virtual screening
  • Conducted docking with AutoDock Vina and ADME filtering using SwissADME
  • Validated potential candidates through 100-ns molecular dynamics simulations and toxicity predictions.
  • Pharmacophore screening identified 1,085 ligand-based and 36 structure-based hits
  • Two candidates, SB1 (predicted LD50 = 2500 mg/kg) and LB1 (predicted LD50 = 521 mg/kg), were prioritized as BBB-permeant
  • MM/GBSA analysis indicated favorable binding free energies of SB1 (-27.68 kcal/mol) and LB1 (-25.74 kcal/mol) compared to a reference of -8.75 kcal/mol.

Cite This Study

Elkotamy et al. (2026) studied this question.

synapsesocial.com/papers/6a65a337d3aea3239cd76750https://doi.org/10.1038/s41598-026-56505-6
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  1. 1Discovery of Small‐Molecules as Potential GSK‐3β Inhibitors for the Treatment of Alzheimer's Disease Using Pharmacophore‐Based Virtual Screening2024 · 10 citations
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  4. 4Identification of a novel GSK-3β inhibitor for Alzheimer’s disease using In-Silico prediction and experiment cycling, validated in a streptozotocin-induced Alzheimer’s disease mouse model2026
  5. 5Machine learning guided virtual screening of FDA approved drugs targeting GSK-3β in Alzheimer’s disease2025 · 5 citations