The effect of Environmental exposure to some chemical solvents on DPPC as important component of lung surfactant: an ab initio study

Document Type : Research Paper




One of the main components of lung alveoli is surfactant. DPPC (Dipalmitolphosphatidylcholine) is the
predominant lipid component in lung surfactant that is responsible for lowering surface tension in alveoli in this
article. We used a very approximate model with computational method of Ab initio to describe the interactions
between DPPC as important component of lung surfactant and some chemical solvents such as Benzene,
Toluene, Heptane, Acetone and Ethanol which cause Lung injuries that contribute to respiratory distress such as
ARDS. The effect of these solvents on the conformation and disordering DPPC head group has been
investigated with calculation at the Hatree-Fock level using the 6-31G basis set with Onsager continuum
salvation, GAIO and frequency models. In concern with conformational energy, Water could be the most
suitable solvent for DPPC. It could be in polar medium DPPC conformer becomes additionally stabilized by
intermolecular ionic and hydrogen bond interactions with polar neighboring molecules. On the other hand, this
study shows that Ethanol has the most effect on conformation and lipid disorder DPPC head group of lung
surfactant in our model.