n-3 PUFA-Containing Phospholipids Studied by MD Simulations: A Comparison of EPA, DPA and DHA

A wide range of health benefits is associated with consuming omega-3 polyunsaturated fatty acids (n-3 PUFA) from marine oils. Eicosapentaenoic acid (EPA, 20:5), its metabolite docosapentaenoic acid (DPA, 22:5) and docosahexaenoic acid (DHA, 22:6) are the major n-3 PUFAs derived primarily from dietary consumption. Whether their effects on health are shared or complementary is a matter of current debate. To understand how molecular organization within cell membranes responds to the incorporation of each n-3 PUFA into phospholipids, we are performing MD simulations on model membrane systems composed of 1-stearoyl-2-eicosapentaenoylphosphatidylcholine (18:0-20:5PC), 1-stearoyl-2-docosapentaenoylphosphatidylcholine (18:0-22:5PC), 1-stearoyl-2-docoshexaenoylphosphatidylcholine (18:0-22:6PC) and, as a monounsaturated comparison, 1-stearoyl-2-oleoylphosphatidylcholine (SOPC, 18:0-18:1PC) in the absence and presence of cholesterol.