Evidence map›Paper›PMID 42493523›Full record

ArticleScientific reports2026

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

Mahmoud S Elkotamy, Mohamed K Elgohary, Ahmed S Alkotami, Mohamed M Eldesouki, Zainab M Elsayed, Amr A Mattar, Mahmoud F Abo-Ashour, Haytham O Tawfik, Wagdy M Eldehna, Hatem A Abdel-Aziz

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Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

10 authors.

Mahmoud S ElkotamyDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Alsalam University, Tanta, 31511, Egypt. mahmoud.elkotamy@sue.edu.eg.
Mohamed K ElgoharyPharmaceutical Chemistry Department, Faculty of Pharmacy, Egyptian Russian University, Badr City, Cairo, 11829, Egypt.
Ahmed S AlkotamiNeurology Department, Faculty of Medicine, Tanta University, Tanta, Egypt.
Mohamed M EldesoukiScientific Research and Innovation Support Unit, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, 33516, Egypt.
Zainab M ElsayedScientific Research and Innovation Support Unit, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, 33516, Egypt.
Amr A MattarDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, El Saleheya El Gadida University, El Saleheya El Gadida, Egypt.
Mahmoud F Abo-AshourDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, El Saleheya El Gadida University, El Saleheya El Gadida, Egypt.
Haytham O TawfikDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Alsalam University, Tanta, 31511, Egypt.
Wagdy M EldehnaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, P.O. Box 33516, Kafrelsheikh, Egypt.
Hatem A Abdel-AzizDepartment of Applied Organic Chemistry, National Research Center, Dokki, Cairo, 12622, Egypt. hatem_741@yahoo.com.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Glycogen synthase kinase-3β (GSK-3β) is a key therapeutic target for Alzheimer's disease, but identifying safe, brain-penetrant inhibitors remains difficult. This study aimed to discover novel CNS-active GSK-3β inhibitors using a rigorous multi-tier computational pipeline. The workflow combined ligand-based and structure-based pharmacophore modeling, virtual screening of the ZINCPharmer database, AutoDock Vina docking, ADME and blood-brain barrier (BBB) filtering with SwissADME, toxicity prediction using ProTox-3.0, and validation by 100-ns molecular dynamics simulations with MM/GBSA and MM/PBSA free energy calculations. Pharmacophore screening with a ≤ 1.0 Å RMSD cutoff identified 1,085 ligand-based and 36 structure-based hits. After docking and developability filtering, two BBB-permeant candidates were prioritized: SB1, a structure-based hit (predicted LD

Indexed as

Alzheimer DiseaseDrug DiscoveryGlycogen Synthase Kinase 3 betaProtein Kinase InhibitorsBlood-Brain BarrierDrug Evaluation, PreclinicalHumansLigandsMolecular Docking SimulationMolecular Dynamics SimulationPharmacophoreGlycogen Synthase Kinase 3 betaLigandsProtein Kinase InhibitorsAlzheimer’s diseaseGSK-3βMolecular dynamicsPharmacophoreVirtual screening

Identifiers

PMID42493523
PMCPMC13396737

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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.