SMILES-based QSAR analysis of carbamate derivatives targeting butyrylcholinesterase.

ABSTRACT: Butyrylcholinesterase (BuChE) is a key enzyme implicated in the pathogenesis of Alzheimer's disease (AD), and its inhibition represents a promising therapeutic strategy for disease management. Among various inhibitor classes, carbamate derivatives have attracted significant attention due to their pseudo-irreversible inhibition mechanism and favorable pharmacological profiles, making them valuable scaffolds in anti-Alzheimer drug discovery. In this study, a dataset of 205 carbamate derivatives was carefully compiled from reliable peer-reviewed literature, and QSAR modeling was performed for the first time on this dataset. Quantitative structure-activity relationship (QSAR) models were constructed to predict the BuChE inhibitory activity (pIC50) employing Monte Carlo optimization within the

SUBMITTER: Latifi N 

PROVIDER: S-EPMC12855907 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature