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Molecular Dynamics of Dibenz[a,h]anthracene and Its Metabolite Interacting With Lung Surfactant Phospholipid Bilayers

Molecular Dynamics of Dibenz[a,h]anthracene and Its Metabolite Interacting With Lung Surfactant Phospholipid Bilayers

Helmut I Padilla-Chavarría, Teobaldo R C Guizado, Andre S Pimentel

Phys Chem Chem Phys. 2015 Aug 28;17(32):20912-22.

PMID: 26214736

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP224419	Dibenz[a,j]anthracene		224-41-9	Price

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