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

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Monajjemi ¹ , S. Afsharnezhad ² , J. Yousefi ³ , M.R. Jaafari ⁴ , B. Honarparvar ⁵ , M. Mirsadraiee ⁶ , T. Abdolahi ⁷ , S. Ghadri ⁸ , A. Nikosade ⁹ , S.A. Badieeyan ¹⁰

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Received: 2015-05-03 Accepted : 2015-05-03 Published : 2015-05-03

Keywords: lung surfactant, DPPC, ARDS, Benzene, Toluene, Heptane, Acetone and Ethanol,

Abstract :

One of the main components of lung alveoli is surfactant. DPPC (Dipalmitolphosphatidylcholine) is thepredominant lipid component in lung surfactant that is responsible for lowering surface tension in alveoli in thisarticle. We used a very approximate model with computational method of Ab initio to describe the interactionsbetween 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 asARDS. The effect of these solvents on the conformation and disordering DPPC head group has beeninvestigated with calculation at the Hatree-Fock level using the 6-31G basis set with Onsager continuumsalvation, GAIO and frequency models. In concern with conformational energy, Water could be the mostsuitable solvent for DPPC. It could be in polar medium DPPC conformer becomes additionally stabilized byintermolecular ionic and hydrogen bond interactions with polar neighboring molecules. On the other hand, thisstudy shows that Ethanol has the most effect on conformation and lipid disorder DPPC head group of lungsurfactant in our model.