Alzheimer's disease (AD) is a neurodegenerative disease that affects the majority of people worldwide. To date, there is no cure for the disease, so new therapeutic targets need to be identified and studied. Acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) are the main targets of drugs for the treatment of AD. To study the inhibition of enzymes associated with this disease and identify new inhibitors, a newly synthesized series comprised 37 molecules of (2-hydroxy-N-phenylbenzamide) derivatives. Our work focuses on the use of molecular modeling methods based on molecular docking, QSAR and ADME property estimation.

The discussion of molecular docking results is based on a number of parameters. Analysis of these obtained results showed that the ligands L18, L17 and L6 have a high inhibitory effect in the case of the enzyme AChE, while the ligands L6', L30' and L4' have a high inhibitory effect in the case of the enzyme BuChE. . In addition, the calculation of ADME properties proved that these ligands follow the rules: Lipinski, Veber and Egan, this allowed us to select them as being probably the best inhibitors.

Then, a QSAR model was developed to explain and predict the inhibitory activity of a series of 33 compounds using targeted and relevant descriptors. This model has been validated by two methods: internal and external.