Abstract

N.Khodayari, F.Mollaamin , M. Monajjemi

Understanding the structure and dynamics of a docosa hexaenoic acid (DHA) containing phospholipid monomer within membranes is essential for recognizing the bilayer function in central nervous system. It has been recognized that the electrical impulses in nerve cells arise from the movement of electrical charges in the form of ions across the plasma membrane. In this study, we have modeled a novel DHAcontaining phosphatidylcholine (PC) found in a marine single cell eukaryote, “Schizochytrium sp F26- b” and we were focused on understanding the physico-chemical nature of K+ and Na+ movement toward DHA-containing phospholipid through its structural changes. To know more about the temperature dependence of the structural stability of 1-pentadecanoyl-2-docosahexaenoyl-sn–glycerol3-phosphocholin frequently calculations have been carried out at different biological temperatures and the plotted graphs of energy values at all employed temperatures have been analyzed. Our findings confirmed the usefulness of Quantum chemical calculations for determination of dynamics of a phospholipid and prediction of their biological activity in bio-membranes.