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Title Insight into the histidine tautomerism effect on heterodimers of Aβ40
Posted by Francis Kirby Burnea
Authors Hao Li, Abbas Salimi, Francis Kirby B Burnea, Hu Shi, Jin Yong Lee
Publication date 2021/11
Journal Bulletin of the Korean Chemical Society
Volume 42
Issue 11
Pages 1549-1554
Publisher Wiley‐VCH Verlag GmbH & Co. KGaA
Abstract The intrinsic origin of amyloid aggregation has been pursued as a new pathogenesis for Alzheimer's disease (AD). The aggregation mechanisms influenced by histidine tautomerism were previously investigated in Aβ40 and Aβ42 monomers. In the present study, we focus on the structural properties of Aβ40 heterodimer under the influence of histidine. The results of molecular dynamics simulation detected different aggregation trends were detected in different heterodimers formed by the εεε isomer and other isomers. In the (εεε:δδδ) dimer, the highest β-sheet content was obtained in the δδδ chain, which is in agreement with our previous studies that δδδ monomer is the most easily formed β-sheet secondary structure in the monomer. Further analysis confirmed that (εεε:δδδ) dimers more easily aggregate into fibrils in comparison with other heterodimers. This research will help in understanding the tautomeric effect on Aβ heterodimers, thereby helping to figure out the pathogenesis of AD.