Identification of Catechins' Binding Sites in Monomeric Aβ₄₂ through Ensemble Docking and MD Simulations.

ABSTRACT: The assembly of the amyloid-β peptide (Aβ) into toxic oligomers and fibrils is associated with Alzheimer's disease and dementia. Therefore, disrupting amyloid assembly by direct targeting of the Aβ monomeric form with small molecules or antibodies is a promising therapeutic strategy. However, given the dynamic nature of Aβ, standard computational tools cannot be easily applied for high-throughput structure-based virtual screening in drug discovery projects. In the current study, we propose a computational pipeline-in the framework of the ensemble docking strategy-to identify catechins' binding sites in monomeric Aβ₄₂. It is shown that both hydrophobic aromatic interactions and hydrogen bonding are crucial for the binding of catechins to Aβ</

SUBMITTER: Firouzi R 

PROVIDER: S-EPMC10179585 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature