Polyoxometalates bind multiple targets involved in Alzheimer's disease.

ABSTRACT: Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by brain aggregates of amyloid-β (Aβ) plaques and Tau tangles. Despite extensive research, effective therapy for AD remains elusive. Polyoxometalates (POMs), a class of inorganic compounds with diverse chemical structures and properties, are emerging as potential candidates for AD treatment due to their ability to target key molecular players implicated in disease pathogenesis, such as Aβ, acetylcholinesterase (AChE) and butyryl acetylcholinesterase (BChE). Here, we use molecular docking to predict the binding pose and affinities of POMs to 10 top targets associated with AD. First, we validate our method by replicating experimentally known binding of POMs to Aβ (ΔG = - 9.67 kcal/mol), AChE (ΔG = - 9.39 kcal/

SUBMITTER: Ben Zaken K 

PROVIDER: S-EPMC11965166 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature