Effects of Curcumin and Ferulic Acid on the Folding of Amyloid-β Peptide |
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Authors: | Evdokiya Salamanova Mariyana Atanasova Ivan Dimitrov Irini Doytchinova |
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Institution: | Faculty of Pharmacy, Medical University of Sofia, 1000 Sofia, Bulgaria; (E.S.); (M.A.); (I.D.) |
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Abstract: | The polyphenols curcumin (CU) and ferulic acid (FA) are able to inhibit the aggregation of amyloid-β (Aβ) peptide with different strengths. CU is a strong inhibitor while FA is a weaker one. In the present study, we examine the effects of CU and FA on the folding process of an Aβ monomer by 1 µs molecular dynamics (MD) simulations. We found that both inhibitors increase the helical propensity and decrease the non-helical propensity of Aβ peptide. They prevent the formation of a dense bulk core and shorten the average lifetime of intramolecular hydrogen bonds in Aβ. CU makes more and longer-lived hydrogen bonds, hydrophobic, π–π, and cation–π interactions with Aβ peptide than FA does, which is in a good agreement with the observed stronger inhibitory activity of CU on Aβ aggregation. |
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Keywords: | curcumin ferulic acid amyloid-β peptide molecular dynamics simulation folding secondary structure solvent-accessible surface area hydrogen bonding |
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