0506650 - ÚFCH JH 2020 RIV DE eng J - Journal Article
Stachowicz-Kusnierz, A. - Trojan, S. - Cwiklik, Lukasz - Korchowiec, B. - Korchowiec, J.
Modeling Lung Surfactant Interactions with Benzo[a]pyrene.
Chemistry - A European Journal. Roč. 23, č. 22 (2017), s. 5307-5316. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GA17-06792S
Institutional support: RVO:61388955
Keywords : molecular-dynamics simulations * polycyclic aromatic-hydrocarbons * air-water-interface * pulmonary surfactant * monolayer collapse * langmuir monolayer * lipid monolayers * phase-behavior
OECD category: Physical chemistry
Impact factor: 5.160, year: 2017
Method of publishing: Limited access

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.
Permanent Link: http://hdl.handle.net/11104/0297855