Propafenone effects on the stable structures of Aβ16-22 system

• DOI: 10.1016/j.cplett.2018.02.047
• Publication Date: 2018-02-16T02:32:53Z
• Authors: Linh Tran; Son Tung Ngo; Minh Tho Nguyen
• Keywords: Propafenone

Abstract An extensive replica exchange molecular dynamics (REMD) simulation was performed to investigate the progress patterns of the molecular interactions of propafenone and Aβ16-22 system. Distinct conformational equilibrium of Aβ16-22 system with and without propafenone was analyzed in detail. Propafenone can act to prevent the Alzheimer’s disease (AD) by significantly inhibiting Aβ oligomerization. Our calculated results provide insights into the inhibition mechanism of propafenone on the oligomerization process to form Aβ16-22 peptide aggregation. These findings are valuable for the development of therapeutic drugs in the AD early stage.