Amyloid-β/Drug Interactions from Computer Simulations and Cell-Based Assays

Research output: Contribution to journalArticle

  • External authors:
  • Phuong H. Nguyen
  • Maria P. Del Castillo-frias
  • Olivia Berthoumieux
  • Peter Faller
  • Philippe Derreumaux
  • G. Perry (Editor)
  • J. Avila
  • P.i. Moreira
  • A.a. Sorensen (Editor)
  • M. Tabaton (Editor)


Targeting the early oligomers formed by the amyloid-β (Aβ) peptide of 40 and 42 amino acids is considered one promising therapeutic approach for Alzheimer’s disease (AD). In vitro experiments and computer simulations are often used in synergy to reveal the modes of interactions of drugs. In this account, we present our contribution to understanding how small molecules bind to Aβ40/Aβ42 peptides, based either on extensive coarse-grained and all-atom simulations, or a variety of experimental techniques. We conclude by offering several perspectives on the future of this field to design more efficient drugs.

Bibliographical metadata

Original languageEnglish
Pages (from-to)S659-S672
JournalJournal of Alzheimer's Disease
Issue numbers1
Publication statusPublished - 12 Jun 2018