Theoretical Investigation of Some Donepezil-based Derivatives as Dual Inhibitors for beta-Amyloid- and Cholinesterase Enzymes
Assia Meziane, Amina Ghomri, Salim Bouchentouf, Mohamed El‐Shazly · Journal Of Biochemical Technology · 2021
To treat Alzheimer’s Disease (AD), which is the most prevalent form of dementia, cholinesterase enzymes (AChE and BuChE) and amyloid-beta (Aβ) are attractive targets. In this work, different computational approach namely Density Functional Theory (DFT), Molecular Docking, and multi-QSAR modeling were performed on 22 donepezil-based derivatives which were reported as potent dual Aβ and (AChE and BuChE) inhibitors. The molecular geometries of the studied derivatives were carried ou