Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aβ Oligomerization

Viet Hoang Man, Xibing He, Beihong Ji, Shuhan Liu, Xiang Qun Xie, Junmei Wang

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Amyloid-β (Aβ) oligomers are known as the most toxic form of Aβ peptides, and they are a major contributor to Alzheimer's disease. Therefore, developing antagonist screening methods for the formation of Aβ oligomers is urgent and of great interest. In this study, we introduce virtual oligomerization inhibition (VOI), a novel virtual screening protocol that applies atomistic simulation to quantitatively investigate the ability of a ligand in interfering Aβ oligomerization and the formation of Aβ oligomers. Results from the VOI performance on six known inhibitors of Aβ aggregation (brazilin, curcumin, EGCG, ELND005, resveratrol, and tacrine) are in excellent agreement with the results of expensive experiments. Moreover, VOI can reveal the mechanism and kinetics of the inhibition process at the atomistic level. VOI not only improves the efficiency of the antagonist screening for Aβ oligomerization but also reduces the cost of performing the task. Attractively, the principle of VOI can also be applied to inhibitor screening for the aggregation of other amyloid proteins/peptides.

Original languageEnglish (US)
Pages (from-to)3920-3935
Number of pages16
JournalJournal of Chemical Theory and Computation
Issue number6
StatePublished - Jun 9 2020
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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