Découverte de nouveaux inhibiteurs de la maladie d’Alzheimer

Abstract

Alzheimer's disease is a progressive neurodegenerative disorder characterized by memory loss and age-related cognitive deficits. It is the sixth leading cause of death and has an increasing impact on our society. Despite scientific advancements, the currently available treatment options remain limited and are mainly symptomatic. This work focuses on the search for new AChE inhibitors, a well-established therapeutic target in the treatment of Alzheimer's disease. In this context, we employed molecular docking methods using Surflex-dock software. We tested the docking of a set of 215 similar compounds, selected from the Pubchem library, on the active site of AChE. As a result, three compounds CID_100951166, CID_102004882, and CID_102004770 showed the best affinities, with respective scores of 8.07 M-1, 8.52 M-1, and 8.53 M-1. These findings indicate that these compounds may serve as potentially more selective and high-affinity inhibitors for AChE. Additionally, a promising pharmacophore profile and favorable ADME-Tox characteristics were identified, suggesting that these compounds could act as potentially more effective inhibitors against AChE. This study highlights the utility of molecular docking as a virtual screening tool in the discovery of new therapeutic approaches for combating Alzheimer's disease, paving the way for further experimental validation.