Novel fungal metabolites as dual cholinesterase inhibitors: A computational approach for Alzheimer's disease therapy.

ABSTRACT: Alzheimer's disease (AD), a progressive neurodegenerative disorder, is a major global health concern, affecting millions worldwide, with its prevalence expected to triple by 2050. Despite the widespread use of traditional drugs like cholinesterase inhibitors and NMDA receptor antagonists, their limited effectiveness requires innovative therapeutic approaches. This work used Computer-Aided Drug Design (CADD) to renovate AD therapies aimed at both acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) using fungal secondary metabolites. Subsequent pharmacokinetic profiles indicated that all metabolites had significant gastrointestinal absorption, blood-brain barrier permeability, and adherence to Lipinski's Rule of Five, suggesting favourable drug-like properties. Furthermore, these m

SUBMITTER: Masum MHU 

PROVIDER: S-EPMC12169564 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature