Contact
    Start Publications Modeling Lung Surfactant Interactions with Benzo[a]pyrene
    ←  Publication Finder
    KSV NIMA

    Modeling Lung Surfactant Interactions with Benzo[a]pyrene

    Year: 2017

    Journal: Chem.-Eur. J., Volume 23, APR 19, page 5307–5316

    Authors: Stachowicz-Kusnierz, Anna; Trojan, Sonia; Cwiklik, Lukasz; Korchowiec, Beata; Korchowiec, Jacek

    Organizations: Polish National Science Centre [UMO-2014/13/B/ST4/04995]; European Regional Development Fund [OIG.02.01.00-12-023/08]; "HPC Infrastructure for Grand Challenges of Science and Engineering" project; Czech Science Foundation [17-06792S]

    Keywords: air pollution; benzo[a]pyrene; lung surfactant; molecular dynamics; surface pressure-area isotherms

    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.
    View publication