Journal of Computer-Aided Molecular Design

Abstract In this work, we propose a halogen-tuning framework that links electronic reactivity descriptors to enzyme recognition for halomethyl acetates (fluoromethyl, chloromethyl, and bromomethyl acetate). Density Functional Theory calculations were performed at the B3LYP/6-311G(d, p) level to explain structure property relationships across the F/Cl/Br substitution axis. Geometry optimization sh…

Abstract Galantamine, an acetylcholinesterase (AChE) inhibitor used for symptomatic treatment of Alzheimer’s disease (AD), shows substantial inter-individual variability in clinical response. Missense single nucleotide polymorphisms (SNPs) within the AChE active-site gorge may modulate inhibitor recognition. In this computational study, binding residues were defined from human AChE inhibitor co-c…