Exploration of New Inhibitors as Anti‐Alzheimer Agents Through Molecular Modeling Methods

Alzheimer's disease (AD) is a neurodegenerative disease that accounts for more than 80% of dementia cases worldwide. It is a neurological disorder that encompasses various stages of development (mild, moderate, or severe cognitive impairment), including certain psychological and behavioral syndromes such as depression, psychosis, and aggression.The main drug classes currently used to treat AD are acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors.

Advancements in bioinformatics and chemometrics have positioned the in silico approach as a pivotal tool in identifying novel therapeutic compounds. in contemporary pharmaceutical research. Therefore, we conducted a study to evaluate the effects of various newly developed N-substituted 5-chloro-2(3H)-benzoxazolone derivatives on AchE.

The aim of this research paper is to utilize in-silico ADMET profiling to investigate the potential of natural analogues as inhibitors of the the AChE . using the computational techniques such as swissadme. Analysis of selected ligands with the highest affinity for the target was performed to evaluate ADME properties

the calculation of ADME properties proved that these ligands follow the rules: Lipinski, Veber and Egan and confirmed the docking results, this allowed us to select them as being probably the best inhibitors

Furthermore, they may be utilized to create novel pharmaceutical medicines to treat individuals with AD.