Studying Anti-Alzheimer's Disease Theoretically using Molecular Modeling Techniques

Dementia is mainly caused by a chronic neurological disease called Alzheimer's disease (AD).Acetylcholinesterase (AChE) is an enzyme involved in the pathogenesis of neurodegenerative diseases. Its inhibition can improve the function of cholinergic neurons and modify the course of the disease.

Researchers have discovered new opportunities for the development of innovative compounds using computational tools. The molecular modeling tools used in this study are aimed at finding new effective drugs to treat Alzheimer's disease (AD). Therefore, we conducted a study to evaluate the effects of various newly developed N-substituted 5-chloro-2(3H)-benzoxazolone derivatives on AchE. The study was a molecular docking study using MOE (Molecular Operating Environment) software.

Molecular docking studies provide prospective evidence for identifying interactions between the active inhibitors and the AChE by predicting the manner of binding between the receptor and ligand, as well as their affinity.

The analysis showed that molecules L1 and L10 have significant affinity with score energies of -8.741 and -8.492 kcal/mol, respectively. These chemicals are considered the most promising based on their docking score energies and hydrogen bond lengths.

Therefore, the potential for further investigation of these compounds to develop drug compounds for the treatment of neurodegenerative diseases has been demonstrated.