Molecular dynamics of dibenz[a, h]anthracene and its metabolite interacting with lung surfactant phospholipid bilayers. Issue 32 (27th July 2015) - Padilla-Chavarría, Helmut I.
Abstract : Dibenz[ a, h ]anthracene and its metabolite may form aggregates, which have implications in the clearance process of the lung surfactant phospholipid bilayers. Abstract : The interaction of dibenz[ a, h ]anthracene and its ultimate carcinogenic 3, 4-diol-1, 2-epoxide with lung surfactant phospholipid bilayers was successfully performed using molecular dynamics. The DPPC/DPPG/cholesterol bilayer (64 : 64 : 2) was used as the lung surfactant phospholipid bilayer model and compared with the DPPC bilayer as a reference. Dibenz[ a, h ]anthracene and its 3, 4-diol-1, 2-epoxide were inserted in water and lipid phases in order to investigate their interactions with the lung surfactant phospholipid bilayers. The radial distribution function between two P atoms in polar heads shows that the 3, 4-diol-1, 2-epoxide affects the order between the P atoms in the DPPC/DPPG/cholesterol model more than dibenz[ a, h ]anthracene, which is a consequence of its preference for the polar heads and dibenz[ a, h ]anthracene prefers to be located in the hydrocarbon chain of the phospholipid bilayers. Dibenz[ a, h ]anthracene and its 3, 4-diol-1, 2-epoxide may form aggregates in water and lipid phases, and in the water–lipid interface. The implications for the possible effect of dibenz[ a, h ]anthracene and its 3, 4-diol-1, 2-epoxide in the lung surfactant phospholipid bilayers are discussed.