Computational microscopy of cyclodextrin mediated cholesterol extraction from lipid model membranes

• DOI: 10.1038/srep02071
• Publication Date: 2013-06-25T09:22:38Z
• Authors: Cesar A. López; Alex H. de Vries; Siewert J. Marrink
• Keywords: Beta-Cyclodextrins

Beta-cyclodextrins (β-CDs) can form inclusion complexes with cholesterol, and are commonly used to manipulate cholesterol levels of biomembranes. In this work, we have multiscale molecular dynamics simulations provide a detailed view on the interaction between β-CDs lipid model membranes. We show that be extracted efficiently upon adsorption β-CD dimers at membrane/water interface. However, extraction is only observed occur spontaneously in membranes high levels. Free energy calculations reveal presence kinetic barrier for case low content. Cholesterol uptake facilitated (poly)unsaturated membranes, which increases free membrane bound state cholesterol. Comparing lipid/cholesterol compositions typical liquid-disordered (L(d)) liquid-order (L(o)) domains, furthermore preferentially from disordered regions, line recent experimental data.