The paper “Donepezil Derivatives as Potential Dual AChE/BChE Inhibitors: Fragment-Based Design, AI-Assisted Retrosynthesis, and In Silico Evaluation”, with Dr. Marko Antonijević as first author, has been published in Compounds 6(3), 45 (doi:10.3390/compounds6030045).
Starting from about 10,000 computationally generated candidates, fragment-based design, drug-likeness and toxicity filtering, AI-assisted retrosynthesis, docking, and 100 ns molecular dynamics narrowed the set to nine derivatives. Two of them, D4 and D5, showed the strongest predicted binding to both acetylcholinesterase and butyrylcholinesterase, making them candidates for further work on Alzheimer’s disease therapy.