Identification of CNS compatible small molecules as glycogen synthase kinase-3β (GSK-3β) inhibitors through structure-based virtual screening

Sukanya, Sukanya; Choudhary, Bhanwar Singh; Mehta, Pakhuri; Filipek, Sławomir; Malik, Ruchi

doi:10.1007/s00044-022-02912-z

Cited by 2 publications

(1 citation statement)

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“…Structure-based virtual screening was used to find new chemical scaffolds with better pharmacokinetic parameters and CNS permeation that target GSK-3β as a disease-modifying approach toward AD treatment. 64 The docking protocol was validated by redocking the cocrystallized ligand 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide into the GSK-3β. The top 100 ligands after the docking analysis were assessed for binding affinity using Prime/MM-GBSA critical energy calculations.…”

Section: Approachesmentioning

confidence: 99%

Screening Techniques for Drug Discovery in Alzheimer’s Disease

Maniam,

Maniam

2024

ACS Omega

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Alzheimer's disease (AD) is a neurodegenerative disorder characterized by progressive and irreversible impairment of memory and other cognitive functions of the aging brain. Pathways such as amyloid beta neurotoxicity, tau pathogenesis and neuroinflammatory have been used to understand AD, despite not knowing the definite molecular mechanism which causes this progressive disease. This review attempts to summarize the small molecules that target these pathways using various techniques involving high-throughput screening, molecular modeling, custom bioassays, and spectroscopic detection tools. Novel and evolving screening methods developed to advance drug discovery initiatives in AD research are also highlighted.

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Section: Approachesmentioning

confidence: 99%