Exploring the Mechanism of Inhibition of Au Nanoparticles on the Aggregation of Amyloid-β(16-22) Peptides at the Atom Level by All-Atom Molecular Dynamics
Abstract
:1. Introduction
2. Results and Discussion
2.1. AuNPs Prevent the β-Sheet Formation of Aβ Peptides and Prolong the Progress of the Aggregation of Aβ Peptides
2.2. Interactions of AuNPs with Aβ(16-22) Peptides Competes with the Aβ-Aβ Interaction
3. Materials and Methods
3.1. Aβ Tetramer and Aβ Octamer Systems
3.2. Aβ Tetramer + AuNPs Complex and Aβ Octamer + AuNPs Complex Systems
3.3. MD Simulation Details
3.4. Analysis Methods
4. Conclusions
Supplementary Materials
Author Contributions
Acknowledgments
Conflicts of Interest
References
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Reasearch System | α-Helix | β-Sheet | β-Strand | Turn | Random Coil | Bend |
---|---|---|---|---|---|---|
Abeta tetramer | <0.01 ± 0.730 | 40.01 ± 1.837 | 2.61 ± 1.094 | 1.52 ± 0.068 | 53.12 ± 0.078 | 2.35 ± 1.094 |
Abeta tetramer + AuNPs | <0.01 ± 0.139 | 27.28 ± 3.360 | 5.11 ± 0.087 | 1.48 ± 0.348 | 60.95 ± 2.785 | 5.19 ± 0.087 |
Abeta octamer | <0.01 ± 0.354 | 36.29 ± 0.142 | 4.18 ± 0.794 | 1.70 ± 1.580 | 53.65 ± 0.303 | 3.33 ± 0.794 |
Abeta octamer + AuNPs | <0.01 ± 0.001 | 30.49 ± 3.367 | 4.79 ± 0.811 | 0.28 ± 0.098 | 59.66 ± 2.656 | 3.85 ± 0.811 |
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Song, M.; Sun, Y.; Luo, Y.; Zhu, Y.; Liu, Y.; Li, H. Exploring the Mechanism of Inhibition of Au Nanoparticles on the Aggregation of Amyloid-β(16-22) Peptides at the Atom Level by All-Atom Molecular Dynamics. Int. J. Mol. Sci. 2018, 19, 1815. https://doi.org/10.3390/ijms19061815
Song M, Sun Y, Luo Y, Zhu Y, Liu Y, Li H. Exploring the Mechanism of Inhibition of Au Nanoparticles on the Aggregation of Amyloid-β(16-22) Peptides at the Atom Level by All-Atom Molecular Dynamics. International Journal of Molecular Sciences. 2018; 19(6):1815. https://doi.org/10.3390/ijms19061815
Chicago/Turabian StyleSong, Menghua, Yunxiang Sun, Yin Luo, Yanyan Zhu, Yongsheng Liu, and Huiyu Li. 2018. "Exploring the Mechanism of Inhibition of Au Nanoparticles on the Aggregation of Amyloid-β(16-22) Peptides at the Atom Level by All-Atom Molecular Dynamics" International Journal of Molecular Sciences 19, no. 6: 1815. https://doi.org/10.3390/ijms19061815