Molecules (May 2021)

Effects of Curcumin and Ferulic Acid on the Folding of Amyloid-β Peptide

  • Evdokiya Salamanova,
  • Mariyana Atanasova,
  • Ivan Dimitrov,
  • Irini Doytchinova

DOI
https://doi.org/10.3390/molecules26092815
Journal volume & issue
Vol. 26, no. 2815
p. 2815

Abstract

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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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