Molecular dynamics simulations of ternary lipid bilayers containing plant sterol and glucosylceramide

Shiva Emami; Sodeif Azadmard-Damirchi; Seyed Hadi Peighambardoust; Javad Hesari; Hadi Valizadeh; Roland Faller

doi:10.1016/j.chemphyslip.2017.01.003

Molecular dynamics simulations of ternary lipid bilayers containing plant sterol and glucosylceramide

Chem Phys Lipids. 2017 Mar:203:24-32. doi: 10.1016/j.chemphyslip.2017.01.003. Epub 2017 Jan 11.

Authors

Shiva Emami¹, Sodeif Azadmard-Damirchi², Seyed Hadi Peighambardoust², Javad Hesari², Hadi Valizadeh³, Roland Faller⁴

Affiliations

¹ Department of Chemical Engineering, University of California-Davis, Davis, CA 95616, USA; Department of Food Science, College of Agriculture, University of Tabriz, Tabriz, 5166616471, Iran.
² Department of Food Science, College of Agriculture, University of Tabriz, Tabriz, 5166616471, Iran.
³ Department of Pharmaceutics, Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz, Iran.
⁴ Department of Chemical Engineering, University of California-Davis, Davis, CA 95616, USA. Electronic address: rfaller@ucdavis.edu.

PMID: 28088325
DOI: 10.1016/j.chemphyslip.2017.01.003

Abstract

An atomic-level molecular dynamics simulation was carried out to study the effects of a plant sterol (sitosterol) and glucosylceramide (GlcCer) on a 1,2-dilinoleoylposphocholine (DLiPC) membrane. Initially, a membrane containing 50mol% sitosterol was compared with that containing the same ratio of cholesterol. These simulations showed differential condensing and ordering effects of sitosterol and cholesterol, with cholesterol being slightly more efficient than sitosterol in packing the membrane more tightly to a liquid ordered phase. By incorporation of 9.3% GlcCer on DLiPC/sterol membrane no notable change was observed in terms of area per lipid, bilayer thickness, order parameter and lateral diffusion. Some clusters of GlcCer/sterol were observed at higher ratio of GlcCer (15.5%), supporting the existence of GlcCer/sitosterol-enriched L_o-domains on the nanometer scale in the plant lipid mixture.

Keywords: Glucosylceramide; Lipid bilayer; Molecular dynamics; Sitosterol; Sphingolipid.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Glucosylceramides / chemistry*
Lipid Bilayers / chemistry*
Molecular Dynamics Simulation*
Molecular Structure
Phytosterols / chemistry*

Substances

Glucosylceramides
Lipid Bilayers
Phytosterols