Effects of Curcumin and Ferulic Acid on the Folding of Amyloid-β Peptide
Abstract
:1. Introduction
2. Models and Methods
2.1. Modeled Ligands and Systems
2.2. Molecular Dynamics Protocol
3. Results
3.1. Curcumin Stabilizes the Aβ Structure
3.2. Curcumin and Ferulic Acid Increase the Helical Structure Propensity of Aβ Peptide
3.3. Curcumin and Ferulic Acid Increase the Solvent-Accessible Surface Area (SASA)
3.4. Curcumin Forms More and Longer-Lived Hydrogen Bonds with Aβ Peptide
4. Discussion
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Secondary Structure | Aβ | Aβ + CU | Aβ + FA |
---|---|---|---|
Alpha helix | 0.275 | 0.355 | 0.397 |
310 helix | 0.067 | 0.059 | 0.069 |
Anti-parallel β-turn | 0.111 | 0.019 | 0.009 |
Parallel β-turn | 0.211 | 0.192 | 0.205 |
Bend | 0.081 | 0.109 | 0.090 |
Helical | 0.342 | 0.414 | 0.466 |
Non-helical | 0.403 | 0.320 | 0.304 |
Hydrogen Bonds | Aβ | Aβ + CU | Aβ + FA |
---|---|---|---|
Total | 444 | 535 | 533 |
Intramolecular | 444 (100%) | 441 (82%) | 478 (90%) |
Average lifetime (ns) | 30.53 | 26.59 | 25.91 |
Intermolecular | - | 94 (18%) | 55 (10%) |
Average lifetime (ns) | - | 5.46 | 2.67 |
Ligand is a donor | - | 61 (65%) | 14 (25%) |
Ligand in an acceptor | - | 33 (35%) | 41 (75%) |
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Salamanova, E.; Atanasova, M.; Dimitrov, I.; Doytchinova, I. Effects of Curcumin and Ferulic Acid on the Folding of Amyloid-β Peptide. Molecules 2021, 26, 2815. https://doi.org/10.3390/molecules26092815
Salamanova E, Atanasova M, Dimitrov I, Doytchinova I. Effects of Curcumin and Ferulic Acid on the Folding of Amyloid-β Peptide. Molecules. 2021; 26(9):2815. https://doi.org/10.3390/molecules26092815
Chicago/Turabian StyleSalamanova, Evdokiya, Mariyana Atanasova, Ivan Dimitrov, and Irini Doytchinova. 2021. "Effects of Curcumin and Ferulic Acid on the Folding of Amyloid-β Peptide" Molecules 26, no. 9: 2815. https://doi.org/10.3390/molecules26092815