Molecular dynamics exploring of atmosphere components interacting with lung surfactant phospholipid bilayers

Sulfur dioxide (SO₂), nitrogen oxide (NO₂) and ozone (O₃) in the atmosphere are significantly correlated with various respiratory and cardiovascular diseases. High doses of each of these gases or a mixture can change the physical and chemical properties of the lung membrane, thus leading to an increased pulmonary vascular permeability and structural failure of the alveolar cell membrane. In the present study, detailed molecular dynamic (MD) modeling was applied to investigate the effects of SO₂, NO₂, O₃ and mixtures of these gases on the dipalmitoyl phosphatidylcholine (DPPC) phospholipid bilayer. The results showed that several key physical properties, including the mass density, lipid ordering parameter, lipid diffusion, and electrostatic potential of the cell membrane, have been changed by the binding of different compounds. This resulted in significant variations and more disorder in the DPPC bilayer. The multiple analyses of membrane properties proved the toxicity of NO₂, O₃, and SO₂ to the DPPC bilayer, providing a theoretical basis for the experimental phenomenon that SO₂, NO₂ and O₃ can cause lung cell apoptosis. For the single systems, the damage to DPPC bilayer caused by O₃ was more serious than NO₂ and SO₂. More importantly, the MD simulations using the mixtures of SO₂, NO₂, and O₃ showed a much greater decline of membrane fluidity and the aggravation of membrane damage than the single systems, indicating a synergistic effect when NO₂, SO₂, and O₃ coexisted in the atmosphere, which could lead to much more severe damage and greater toxicities to the lung.