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Effects of hydroxylated carbon nanotubes on the aggregation of A?16-22 peptides: a combined simulation and experimental study.

ABSTRACT: The pathogenesis of Alzheimer's disease (AD) is associated with the aggregation of amyloid-? (A?) peptides into toxic aggregates with ?-sheet character. In a previous computational study, we showed that pristine single-walled carbon nanotubes (SWCNTs) can inhibit the formation of ?-sheet-rich oligomers in the central hydrophobic core fragment of A? (A?16-22). However, the poor solubility of SWCNTs in water hinders their use in biomedical applications and nanomedicine. Here, we investigate the influence of hydroxylated SWCNT, a water-soluble SWCNT derivative, on the aggregation of A?16-22 peptides using all-atom explicit-water replica exchange molecular dynamics simulations. Our results show that hydroxylated SWCNTs can significantly inhibit ?-sheet formation and shift the conformations of A?16-22 oligomers from ordered ?-sheet-rich structures toward disordered coil aggregates. Detailed analyses of the SWCNT-A? interaction reveal that the inhibition of ?-sheet formation by hydroxylated SWCNTs mainly results from strong electrostatic interactions between the hydroxyl groups of SWCNTs and the positively charged residue K16 of A?16-22 and hydrophobic and aromatic stacking interactions between SWCNTs and F19 and F20. In addition, our atomic force microscopy and thioflavin T fluorescence experiments confirm the inhibitory effect of both pristine and hydroxylated SWCNTs on A?16-22 fibrillization, in support of our previous and present replica exchange molecular dynamics simulation results. These results demonstrate that hydroxylated SWCNTs efficiently inhibit the aggregation of A?16-22; in addition, they offer molecular insight into the inhibition mechanism, thus providing new clues for the design of therapeutic drugs against amyloidosis.

SUBMITTER: Xie L

PROVIDER: S-EPMC4213673 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

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Effects of hydroxylated carbon nanotubes on the aggregation of Aβ16-22 peptides: a combined simulation and experimental study.

Xie Luogang L Lin Dongdong D Luo Yin Y Li Huiyu H Yang Xinju X Wei Guanghong G

Biophysical journal 20141001 8

The pathogenesis of Alzheimer's disease (AD) is associated with the aggregation of amyloid-β (Aβ) peptides into toxic aggregates with ?-sheet character. In a previous computational study, we showed that pristine single-walled carbon nanotubes (SWCNTs) can inhibit the formation of β-sheet-rich oligomers in the central hydrophobic core fragment of Aβ (Aβ16-22). However, the poor solubility of SWCNTs in water hinders their use in biomedical applications and nanomedicine. Here, we investigate the in ...[more]

PMID: 25418174

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Dataset Information

Effects of hydroxylated carbon nanotubes on the aggregation of A?16-22 peptides: a combined simulation and experimental study.

Publications

Effects of hydroxylated carbon nanotubes on the aggregation of Aβ16-22 peptides: a combined simulation and experimental study.

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