Introduction:Butyrylcholinesterase (BChE) plays a pivotal role in the progression of
Alzheimer's disease. Empirical research demonstrated a fundamental alteration in the role of
BChE concerning the reduction of cholinergic neurotransmission within the brains of individuals
at advanced stages of Alzheimer's.Method:This study focuses on developing potent inhibitors for Butyrylcholinesterase (BChE) in
the context of Alzheimer's disease (AD) treatment. Building upon previous research, a series of 44
aromatic tertiary amine-based compounds was investigated. Starting with ADME-Tox studies, the
pharmacokinetic and pharmacodynamic properties of the compounds were analyzed to select
promising candidates for BChE inhibition, which is a crucial factor in AD pathology.Results:Molecular docking analyses identified compound M18 as the most promising candidate,
and further compounds (X9 and X10) were proposed based on M18's chemical structure. These
compounds displayed superior properties in terms of binding energies and hydrogen bonds in comparison
to M18.Conclusion:The Molecular Dynamics (MD) simulations, which are over a 500 ns timeframe, confirmed
the conformational stability of compounds X9 and X10, compared to M18. Overall, the
stated results suggest that the proposed compounds, including X9 and X10 specifically, have a significant
potential as candidates for BChE inhibition. This presents a promising avenue for therapeutic
intervention in Alzheimer's disease.