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 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.
Cordomí
Arnau
A
Department d'Enginyeria Química, Technical University of Catalonia, Barcelona, Spain.
Prades
Jesús
J
Frau
Juan
J
Vögler
Oliver
O
Funari
Sérgio S
SS
Perez
Juan J
JJ
Escribá
Pablo V
PV
Barceló
Francisca
F
D002462:Cell Membrane / Q000737:chemistry / Q000378:metabolism*; D005227:Fatty Acids / Q000737:chemistry / Q000378:metabolism*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D010714:Phosphatidylethanolamines / Q000737:chemistry / Q000378:metabolism*; D055672:Static Electricity; D013237:Stereoisomerism; D014961:X-Ray Diffraction
D005227:Fatty Acids; D010714:Phosphatidylethanolamines; C483858:phosphatidylethanolamine