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    The effects of cryosolvents on DOPC-ß-sitosterol bilayers determined from molecular dynamics simulations

    Access Status
    Fulltext not available
    Authors
    Hughes, Zak
    Malajczuk, C.
    Mancera, Ricardo
    Date
    2013
    Type
    Journal Article
    
    Metadata
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    Citation
    Hughes, Zak and Malajczuk, Chris and Mancera, Ricardo. 2013. The effects of cryosolvents on DOPC-ß-sitosterol bilayers determined from molecular dynamics simulations. Journal of Physical Chemistry B. 117: pp. 3362-3375.
    Source Title
    Journal of Physical Chemistry B
    DOI
    10.1021/jp400975y
    ISSN
    1520-6106
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/LP0884027
    URI
    http://hdl.handle.net/20.500.11937/3226
    Collection
    • Curtin Research Publications
    Abstract

    Polyhydroxylated alcohols and DMSO are common cryosolvents that can damage cell membranes at sufficiently high concentrations. The interaction of representative plant cell membranes composed of mixed 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC)-ß-sitosterol bilayers, at a range of compositions, with a variety of cryosolvent molecules (DMSO, propylene glycol, ethylene glycol, glycerol, and methanol) has been investigated using molecular dynamics simulations. All the cryosolvents cause the bilayers to thin and become disordered; however, DMSO and propylene glycol have a greater disordering effect on the bilayer. Propylene glycol is shown to have the ability to cause the formation of pores in pure DOPC bilayers in a manner similar to that previously shown for DMSO. As the concentration of ß-sitosterol within the bilayer increases, the membranes become more resistant to the deleterious effects of the cryosolvents. All three polyhydroxylated species are observed to form hydrogen bonds to multiple phospholipid molecules, effectively acting as cross-linkers, with glycerol being the most effective cross-linker. Increases in the concentration of ß-sitosterol reduce overall hydrogen bonding of the bilayer with the cryosolvents as well as cross-linking, with glycerol and ethylene glycol being the most affected. The ability of all of these cryosolvents to affect the integrity of cell membranes appears to be the result of the balance of their ability to disorder lipid bilayers, to diffuse across them, and to interact with the lipid head groups.

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      Molecular dynamics (MD) simulations have been used to investigate the interactions of a variety of hydroxylated cryosolvents (glycerol, propylene glycol and ethylene glycol), methanol and dimethyl sulfoxide (DMSO) in ...
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