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Modeling Lung Surfactant Interactions with Benzo[a]pyrene
Author(s) -
StachowiczKuśnierz Anna,
Trojan Sonia,
Cwiklik Lukasz,
Korchowiec Beata,
Korchowiec Jacek
Publication year - 2017
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201605945
Subject(s) - monolayer , dipalmitoylphosphatidylcholine , pulmonary surfactant , pyrene , surface pressure , chemistry , surface tension , chemical engineering , molecular dynamics , molecule , chemical physics , organic chemistry , computational chemistry , thermodynamics , phospholipid , phosphatidylcholine , meteorology , physics , biochemistry , membrane , engineering
By reducing the surface tension of the air–water interface in alveoli, lung surfactant (LS) is crucial for proper functioning of the lungs. It also forms the first barrier against inhaled pathogens. In this study we inspect the interactions of LS models with a dangerous air pollutant, benzo[a]pyrene (BaP). Dipalmitoylphosphatidylcholine (DPPC), 1‐palmitoyl‐2‐oleoylphosphatidylcholine, and their 1:1 mixture are used as LS models. Pressure‐area isotherms are employed to study macroscopic properties of the monolayers. We find that addition of BaP has a condensing effect, manifested by lowering the values of surface pressure and shifting the isotherms to smaller areas. Atomistic details of this process are examined by means of molecular dynamics simulations. We show that initially BaP molecules are accumulated in the monolayers. Upon compression, they are forced to the headgroups region and eventually expelled to the subphase. BaP presence results in reduction of monolayer hydration in the hydrophilic region. In the hydrophobic region it induces increased chain ordering, reduction of monolayer fluidity, and advances transition to the liquid condensed phase in the DPPC system.