Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies
An experimental and theoretical study on 1,2-dielaidoyl-sn-glycero-3-phosphoethanolamine (DEPE) membranes containing fatty acids (FAs) was performed by means of X-ray diffraction analysis and molecular dynamics (MD) simulations. The study was aimed at understanding the interactions of several struct...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2010-05-01
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| Series: | Journal of Lipid Research |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S0022227520410673 |
| _version_ | 1830486990676557824 |
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| author | Arnau Cordomí Jesús Prades Juan Frau Oliver Vögler Sérgio S. Funari Juan J. Perez Pablo V. Escribá Francisca Barceló |
| author_facet | Arnau Cordomí Jesús Prades Juan Frau Oliver Vögler Sérgio S. Funari Juan J. Perez Pablo V. Escribá Francisca Barceló |
| author_sort | Arnau Cordomí |
| collection | DOAJ |
| description | An experimental and theoretical study on 1,2-dielaidoyl-sn-glycero-3-phosphoethanolamine (DEPE) membranes containing fatty acids (FAs) was performed by means of X-ray diffraction analysis and molecular dynamics (MD) simulations. The study was aimed at understanding the interactions of several structurally related FAs with biomembranes, which is necessary for further rational lipid drug design in membrane-lipid therapy. The main effect of FAs was to promote the formation of a HII phase, despite a stabilization of the coexisting Lα + HII phases. Derivatives of OA exhibited a specific density profile in the direction perpendicular to the bilayer that reflects differences in the relative localization of the carboxylate group within the polar region of the membrane as well as in the degree of membrane penetration of the FA acyl chain. Hydroxyl and methyl substituents at carbon-2 in the FA acyl chain were identified as effective modulators of the position of carboxylate group in the lipid bilayer. Our data highlight the specific potential of each FA in modulating the membrane structure properties. |
| first_indexed | 2024-12-21T18:52:45Z |
| format | Article |
| id | doaj.art-3b7c0ee4e6c04c5ca4ec5dab012ab568 |
| institution | Directory Open Access Journal |
| issn | 0022-2275 |
| language | English |
| last_indexed | 2024-12-21T18:52:45Z |
| publishDate | 2010-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Lipid Research |
| spelling | doaj.art-3b7c0ee4e6c04c5ca4ec5dab012ab5682022-12-21T18:53:41ZengElsevierJournal of Lipid Research0022-22752010-05-0151511131124Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studiesArnau Cordomí0Jesús Prades1Juan Frau2Oliver Vögler3Sérgio S. Funari4Juan J. Perez5Pablo V. Escribá6Francisca Barceló7Department d'Enginyeria Química, Technical University of Catalonia, Barcelona, SpainLaboratory of Molecular and Cellular Biomedicine, University of the Balearic Islands, Palma de Mallorca, SpainDepartment of Chemistry, University of the Balearic Islands, Palma de Mallorca, SpainLaboratory of Molecular and Cellular Biomedicine, University of the Balearic Islands, Palma de Mallorca, SpainHASYLAB, Hamburg, GermanyDepartment d'Enginyeria Química, Technical University of Catalonia, Barcelona, SpainLaboratory of Molecular and Cellular Biomedicine, University of the Balearic Islands, Palma de Mallorca, SpainTo whom correspondence should be addressed; Laboratory of Molecular and Cellular Biomedicine, University of the Balearic Islands, Palma de Mallorca, SpainAn experimental and theoretical study on 1,2-dielaidoyl-sn-glycero-3-phosphoethanolamine (DEPE) membranes containing fatty acids (FAs) was performed by means of X-ray diffraction analysis and molecular dynamics (MD) simulations. The study was aimed at understanding the interactions of several structurally related FAs with biomembranes, which is necessary for further rational lipid drug design in membrane-lipid therapy. The main effect of FAs was to promote the formation of a HII phase, despite a stabilization of the coexisting Lα + HII phases. Derivatives of OA exhibited a specific density profile in the direction perpendicular to the bilayer that reflects differences in the relative localization of the carboxylate group within the polar region of the membrane as well as in the degree of membrane penetration of the FA acyl chain. Hydroxyl and methyl substituents at carbon-2 in the FA acyl chain were identified as effective modulators of the position of carboxylate group in the lipid bilayer. Our data highlight the specific potential of each FA in modulating the membrane structure properties.http://www.sciencedirect.com/science/article/pii/S0022227520410673fatty acidmolecular dynamics simulationphosphoethanolamine membrane |
| spellingShingle | Arnau Cordomí Jesús Prades Juan Frau Oliver Vögler Sérgio S. Funari Juan J. Perez Pablo V. Escribá Francisca Barceló Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies Journal of Lipid Research fatty acid molecular dynamics simulation phosphoethanolamine membrane |
| title | Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies |
| title_full | Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies |
| title_fullStr | Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies |
| title_full_unstemmed | Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies |
| title_short | Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies |
| title_sort | interactions of fatty acids with phosphatidylethanolamine membranes x ray diffraction and molecular dynamics studies |
| topic | fatty acid molecular dynamics simulation phosphoethanolamine membrane |
| url | http://www.sciencedirect.com/science/article/pii/S0022227520410673 |
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