Structural Bioinformatics Applied to Acetylcholinesterase Enzyme Inhibition.

ABSTRACT: Acetylcholinesterase (AChE) is a critical enzyme involved in neurotransmission by hydrolyzing acetylcholine at the synaptic cleft, making it a key target for drug discovery, particularly in the treatment of neurodegenerative disorders such as Alzheimer's disease. Computational approaches, particularly molecular docking and molecular dynamics (MD) simulations, have become indispensable tools for identifying and optimizing AChE inhibitors by predicting ligand-binding affinities, interaction mechanisms, and conformational dynamics. This review serves as a comprehensive guide for future research on AChE using molecular docking and MD simulations. It compiles and analyzes studies conducted over the past five years, providing a critical evaluation of the most widely used computational tools, inc

SUBMITTER: Reynoso-Garcia MF 

PROVIDER: S-EPMC12028328 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature