| Atomistic Molecular Dynamics Simulations of the Interactions of Oleic and 2-Hydroxyoleic Acids with Phosphatidylcholine Bilayers. | |
| | |
MedLine Citation:
|
PMID: 21882864 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
|
Fatty oleic acid (OA) and, recently, its derivative 2-hydroxyoleic acid (2OHOA) have been reported to display an important therapeutic activity. In order to understand better these therapeutic effects at the molecular and cellular levels, in this work we have carried out molecular dynamics simulations to elucidate the structural and dynamical changes taking place place in model 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) bilayers upon insertion of rising concentrations of these two fatty acids. The simulations are performed using a united-atoms model to describe both the phospholipids and the fatty acids. The process of insertion of the fatty acids from the aqueous phase into the bilayers is simulated first, showing that it is feasible and may lead to some degree of phase separation within the bilayer. The interactions of the embedded homogeneously dispersed fatty acids with the phospholipid chains of the bilayers are then simulated at different concentrations of the fatty acids. The results from these simulations show that accumulation of OA and 2OHOA up to high concentrations induces only small structural changes in the bilayers. An increase of the mobility of the lipid and fatty acid chains at rising fatty acid concentrations is also observed, which is more marked for the fatty acid chains, along with an enhancement of the permeability of the bilayers to the hydrophobic penetrant. |
| | |
Authors:
|
Jose Zuniga; Adolfo Bastida; Alberto Requena; Javier Cerezo; José Pedro Cerón-Carrasco |
Related Documents
:
|
1639764 - Chemical distribution of glycosphingolipids in third-instar larval organs of the blowfl... 6705794 - Chemical behaviour of cytidine 5'-monophospho-n-acetyl-beta-d-neuraminic acid under neu... 65344 - Histochemical studies of mucosubstances and lipids in normal human oesophageal epithelium. 3700614 - Chemical characterization of flavobacterium odoratum, flavobacterium breve, and flavoba... 18838524 - Heterogeneity in randomized controlled trials of long chain (fish) omega-3 fatty acids ... 6409424 - Interferon-mediated inhibition of prostaglandin synthesis in human mononuclear leukocytes. |
Publication Detail:
|
Type: JOURNAL ARTICLE Date: 2011-9-1 |
Journal Detail:
|
Title: The journal of physical chemistry. B Volume: - ISSN: 1520-5207 ISO Abbreviation: - Publication Date: 2011 Sep |
Date Detail:
|
Created Date: 2011-9-2 Completed Date: - Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: - |
Other Details:
|
Languages: ENG Pagination: - Citation Subset: - |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Bonding and Magnetic Response Properties of Several Toroid Structures: Insights of the Role of Ni<su...
Next Document: Enantiomer fractions of chiral perfluorooctanesulfonate (PFOS) in human sera.