Abstract
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 H(II) phase, despite a stabilization of the coexisting L(alpha) + H(II) 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.
Highlights
An experimental and theoretical study on 1,2dielaidoyl-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 L␣ phase developed into a binary system, where L␣ and inverted hexagonal phase (HII) phases coexisted in a range that depended on each FA
Our study provides a comparative insight into the structural features that alter the molecular location and organization of FAs within DEPE membranes and are able to affect their structural properties
Summary
An experimental and theoretical study on 1,2dielaidoyl-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 Mediterranean diet characterized by a high consumption of olive oil, which contains a large proportion of oleic acid (ف80%), was associated with increases in the levels of this FA in various plasma membrane lipid species in rat and human cells [1, 2] Such a change in FA composition has a substantial impact on structural membrane properties. For various diseases, including hypertension, it has been demonstrated that changes in biophysical membrane parameters are closely associated to the pathology of these disorders [3, 4] In this context, we recently demonstrated that hypertensive patients on a Mediterranean-style diet containing virgin olive oil showed a reduction of elevated blood pressure, which correlated with changes in membrane lipid composition and which was linked with plasma membrane structural properties, such as an increase in phosphatidylethanolamine (PE) lipid class and a higher propensity to form a nonlamellar HII structure of reconstituted plasma membranes [5]. An important step to a rational design of new lipid molecules with pharmacological activity is a comprehensive study of the differential effects of closely related FAs on the structural properties of phospholipid membranes
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