Inhibition Effect and Molecular Mechanisms of Quercetin on the Aβ42 Dimer: A Molecular Dynamics Simulation Study.

ABSTRACT: Amyloid-β (Aβ) dimer as the smallest oligomer has recently been drawing attention due to its neurotoxicity, transient nature, and heterogeneity. The inhibition of Aβ dimer's aggregation is the key to primary intervention of Alzheimer's disease. Previous experimental studies have reported that quercetin, the widespread polyphenolic constituent of multiple fruits and vegetables, can hamper the formation of Aβ protofibrils and disaggregate Aβ fibrils. However, the molecular mechanisms of quercetin in the suppression of the Aβ(1-42) dimer's conformational changes still remain elusive. In this work, to investigate the inhibitory mechanisms of quercetin molecules on the Aβ(1-42) dimer, an Aβ(1-42) dimer based on monomeric the Aβ(1-42) peptide with enriched coil structures is constructed. The ear

SUBMITTER: Fang M 

PROVIDER: S-EPMC10210038 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature