Etonogestrel and Alzheimer's: A multi-scale computational approach to acetylcholinesterase inhibition
Background: This study explores Etonogestrel, a synthetic progestin used in hormonal contraceptives, as a potential Acetylcholinesterase (AChE) inhibitor for treating Alzheimer's disease. Methods: The study involved analyzing Etonogestrel's molecular properties, preparing AChE macromolecul...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
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| Series: | Next Materials |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822825002291 |
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| Summary: | Background: This study explores Etonogestrel, a synthetic progestin used in hormonal contraceptives, as a potential Acetylcholinesterase (AChE) inhibitor for treating Alzheimer's disease. Methods: The study involved analyzing Etonogestrel's molecular properties, preparing AChE macromolecules, and conducting molecular docking and dynamics simulations. Techniques like MM-GBSA, dynamic cross-correlation matrix, and principal component analysis were used to assess Etonogestrel's interaction with AChE. Results: Etonogestrel demonstrated a strong binding affinity to AChE, primarily through van der Waals and pi-interactions. Molecular dynamics simulations indicated a stable binding mode, suggesting Etonogestrel's potential as a reversible AChE inhibitor. Conclusion: The findings suggest that Etonogestrel might have promising cognitive-enhancing properties through its interaction with AChE. However, the study emphasizes the need for experimental validation to confirm its therapeutic efficacy and safety. |
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| ISSN: | 2949-8228 |