Discovery of novel acetylcholinesterase inhibitors for alzheimer’s disease using molecular docking technique
March 6, 2025
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| Article Title: | Discovery of novel acetylcholinesterase inhibitors for alzheimer’s disease using molecular docking technique |
| Authors: | Benaicha B., Gasmi S., Helimi C., Hadfi O., Saadi S. |
| Affiliation: | Laboratory of Toxicology and Ecosystems Pathologies, Echahid Cheikh Larbi Tebessi University, Tebessa 12002, Algeria University of Tebessa, Faculty of Sciences and Natural and Life Sciences, Tebessa, 12000, Algeria |
| Abstract: | Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline, memory impairment, and changes in social and behavioral functions. In this study, we screened 90 phytochemical compounds as potential inhibitors of acetylcholinesterase (AChE) using molecular docking techniques to identify candidates with high binding affinity and favorable pharmacokinetic properties. Molecular docking simulations were conducted using the MOE (Molecular Operating Environment) software, identifying 11 top candidates with binding scores superior to Donepezil. Among these, Tangeritin was highlighted for its favorable ADME (Absorption, Distribution, Metabolism, and Excretion) profile and low toxicity predictions, suggesting it is a promising lead for further development. This research underscores the potential of in silico methods in the efficient discovery of new therapeutic agents for AD. |
| Keywords: | Alzheimer’s disease, behavioral, acetylcholinesterase, molecular docking, Donepezil, in silico. |
| *Correspondence: | Dr Salim Gasmi, University of Tebessa, Faculty of Sciences and Natural and Life Sciences, Tebessa, Algeria. TEL: (+213)673203709, email: Salim.gasmi@univ-tebessa.dz |
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