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Propafenone effects on the stable structures of Aβ16-22 system
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-02-16 , DOI: 10.1016/j.cplett.2018.02.047
Linh Tran , Son Tung Ngo , Minh Tho Nguyen

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.



中文翻译:

普罗帕酮对Aβ16-22系统稳定结构的影响

进行了广泛的复制品交换分子动力学(REMD)模拟,以研究普罗帕酮与Aβ16-22系统的分子相互作用的进展模式。详细分析了有和没有普罗帕酮的Aβ16-22系统的构象平衡。普罗帕酮可以通过显着抑制Aβ寡聚来预防阿尔茨海默氏病(AD)。我们的计算结果提供了对普罗帕酮在低聚过程中形成Aβ16-22肽聚集的抑制机制的见解。这些发现对于AD早期治疗药物的开发是有价值的。

更新日期:2018-02-16
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