Oxidation of cholesterol does not alter significantly its uptake into high-density lipoprotein particles
Language English Country United States Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't
- MeSH
- Cholesterol chemistry MeSH
- Ketocholesterols chemistry MeSH
- Lipoproteins, HDL chemistry MeSH
- Oxidation-Reduction MeSH
- Solvents chemistry MeSH
- Solutions MeSH
- Molecular Dynamics Simulation MeSH
- Water chemistry MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- 7-ketocholesterol MeSH Browser
- Cholesterol MeSH
- Ketocholesterols MeSH
- Lipoproteins, HDL MeSH
- Solvents MeSH
- Solutions MeSH
- Water MeSH
Using replica exchange umbrella sampling we calculated free energy profiles for uptake of cholesterol and one of its oxysterols (7-ketocholesterol) from an aqueous solution into a high-density lipoprotein particle. These atomistic molecular dynamics simulations show that both sterols are readily taken up from the aqueous solution with comparable free energy minima at the surface of the particle of -17 kcal/mol for cholesterol and -14 kcal/mol for 7-ketocholesterol. Moreover, given its preferred position at the particle surface, 7-ketocholesterol is expected to be able to participate directly in biological signaling processes.
§MEMPHYS Center for Biomembrane Physics University of Southern Denmark DK 5230 Odense Denmark
†Department of Physics Tampere University of Technology P O Box 692 FI 33101 Tampere Finland
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