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.
Highlights
Polyphenols are a group of natural compounds known for their numerous beneficial effects on different functions of the human body
Several studies have found that flavonoids and phenolic acids are able to reduce the risk of type 2 diabetes by inhibition of glucose absorption [2,3], stimulation of insulin secretion [4,5] and reduction of hepatic glucose output [6,7]
The derived trajectories were analysed to assess the effects of CU and ferulic acid (FA) on the folding of Aβ peptide
Summary
Polyphenols are a group of natural compounds known for their numerous beneficial effects on different functions of the human body. In addition to their well-known antioxidant properties [1], new effects have recently been identified. The antioxidant activity of polyphenols is associated with anti-inflammatory effects [9]. Green tea polyphenols have digestion-improving activity by promoting the growth of probiotic bacteria and inhibiting the growth of pathogenic ones [14]. The polyphenols in grape juice [15], cocoa [16] and Ginkgo biloba [17] are able to improve brain activity and boost memory and concentration
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