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2000
Volume 21, Issue 5
  • ISSN: 1573-4064
  • E-ISSN: 1875-6638

Abstract

Introduction

Alzheimer's disease, akin to coronary artery disease of the heart, is a progressive brain disorder driven by nerve cell damage.

Methods

This study utilized computational methods to explore anti-acetylcholinesterase (AChE) derivatives ( ̶ ) as potential treatments. By scrutinizing their interactions with 11 essential target proteins (AChE, Aβ, BChE, GSK-3β, MAO B, PDE-9, Prion, PSEN-1, sEH, Tau, and TDP-43) and comparing them with established drugs such as donepezil, galantamine, memantine, and rivastigmine, ligand emerged as notable. During molecular dynamics simulations, the protein boasting the strongest bond with the critical 1QTI protein and exceeding drug-likeness criteria also exhibited remarkable stability within the enzyme's pocket across diverse temperatures (300- 320 K). In addition, we utilized density functional theory (DFT) to compute dipole moments and molecular orbital properties, including assessing the thermodynamic stability of AChE derivatives.

Results

This finding suggests a well-defined, potentially therapeutic interaction further supported by theoretical and future and investigations.

Conclusion

Ligand thus emerges as a promising candidate in the fight against Alzheimer's disease.

© 2025 Bentham Science Publishers
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In Silico Discovery and Predictive Modeling of Novel Acetylcholinesterase (AChE) Inhibitors for Alzheimer's Treatment
Med. Chem. 21, 345 (2025); https://doi.org/10.2174/0115734064304100240511112619
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  • Article Type:     Research Article
Keyword(s): Acetylcholinesterase (AChE); ADMET; FMO; molecular docking; molecular dynamics; PCA

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