TY  - JOUR
T1  - Computational Screening of Chalcone Derivatives as Novel Acetylcholinesterase Inhibitors for Alzheimer’s Disease
A1  - Mohammed Merzouki
A1  - Oussama Khibech
A1  - Elmehdi Fraj
A1  - Hicham Elmsellem
A1  - Ahmed Chetouani
A1  - Boufelja Bouammali
A1  - Allal Challioui
JF  - Journal of Biochemical Technology
JO  - J Biochem Technol
SN  - 0974-2328
Y1  - 2026
VL  - 17
IS  - 1
DO  - 10.51847/PTHVL9LMg0
SP  - 129
EP  - 136
N2  - The identification of novel acetylcholinesterase inhibitors remains a key strategy for the treatment of Alzheimer’s disease. In this study, a series of chalcone derivatives was evaluated using an integrated in silico approach combining ADMET prediction, BOILED-Egg analysis, and molecular docking. The pharmacokinetic assessment revealed favorable drug-likeness profiles, along with good predicted gastrointestinal absorption for most compounds. In addition, the BOILED-Egg model suggested potential blood–brain barrier permeability, an essential feature for central nervous system activity. Molecular docking studies performed against acetylcholinesterase (PDB ID: 1C2B) demonstrated that chalcone phenylhydrazone (−7.736 kcal/mol), cyclohexenyl chalcone (−7.704 kcal/mol), and benzalacetophenone (−7.259 kcal/mol) exhibited stronger binding affinities than the reference inhibitor donepezil (−6.738 kcal/mol). These findings indicate that chalcone derivatives may serve as promising scaffolds for the development of new acetylcholinesterase inhibitors. Overall, this study highlights the relevance of combining computational tools to accelerate the identification of potential therapeutic candidates for Alzheimer’s disease, supporting future experimental validation and clinical research efforts.
UR  - https://jbiochemtech.com/article/computational-screening-of-chalcone-derivatives-as-novel-acetylcholinesterase-inhibitors-for-alzheim-egyg8rahjfncvp0
ER  -