Ionic liquids inhibit the dynamic transition from α-helices to β-sheets in peptides.

ABSTRACT: Abnormalities in the transition between α-helices and β-sheets (α-β transition) may lead to devastating neurodegenerative diseases, such as Parkinson's syndrome and Alzheimer's disease. Ionic liquids (ILs) are potential drugs for targeted therapies against these diseases because of their excellent bioactivity and designability of ILs. However, the mechanism through which ILs regulate the α-β transition remains unclear. Herein, a combination of GPU-accelerated microsecond molecular dynamics simulations, correlation analysis, and machine learning was used to probe the dynamical α-β transition process induced by ILs of 1-alkyl-3-methylimidazolium chloride ([C _n mim]Cl) and its molecular mechanism. Interestingly, the cation of [C _n mim]⁺ in ILs ca

SUBMITTER: Liu J 

PROVIDER: S-EPMC11330114 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature