Lung surfactant monolayer – A good natural barrier against dibenzo-p-dioxins

Stachowicz‐Kuśnierz, Anna; Seidler, Tomasz; Rogalska, Ewa; Korchowiec, Jacek; Korchowiec, Beata

doi:10.1016/j.chemosphere.2019.124850

Cited by 8 publications

(2 citation statements)

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“…We note that decanol when dispersed in water does not form a lamellar phase, , we rather employ our surfaces composed of grafted decanols as a generic model for strongly polar surfaces such as self-assembled monolayers made from long-chain alcohols. DPPC was chosen for our simulations since it is ubiquitous in biological systems, its phase behavior has been amply studied, and reliable and consistent experimental results for the hydration repulsion are available. ,− Our simulations employ atomistic models for the surfaces and for the water that include electrostatic, steric, as well as van der Waals interactions. The total interaction forces between the phospholipid bilayers extracted from our simulations agree perfectly with experimental results, which validates the simulation methods and models.…”

Section: Introductionmentioning

confidence: 99%

Water Structuring Induces Nonuniversal Hydration Repulsion between Polar Surfaces: Quantitative Comparison between Molecular Simulations, Theory, and Experiments

Schlaich,

Daldrop,

Kowalik

et al. 2024

Langmuir

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Polar surfaces in water typically repel each other at close separations, even if they are charge-neutral. This so-called hydration repulsion balances the van der Waals attraction and gives rise to a stable nanometric water layer between the polar surfaces. The resulting hydration water layer is crucial for the properties of concentrated suspensions of lipid membranes and hydrophilic particles in biology and technology, but its origin is unclear. It has been suggested that surface-induced molecular water structuring is responsible for the hydration repulsion, but a quantitative proof of this water-structuring hypothesis is missing. To gain an understanding of the mechanism causing hydration repulsion, we perform molecular simulations of different planar polar surfaces in water. Our simulated hydration forces between phospholipid bilayers agree perfectly with experiments, validating the simulation model and methods. For the comparison with theory, it is important to split the simulated total surface interaction force into a direct contribution from surface−surface molecular interactions and an indirect water-mediated contribution. We find the indirect hydration force and the structural water-ordering profiles from the simulations to be in perfect agreement with the predictions from theoretical models that account for the surface-induced water ordering, which strongly supports the water-structuring hypothesis for the hydration force. However, the comparison between the simulations for polar surfaces with different headgroup architectures reveals significantly different decay lengths of the indirect water-mediated hydration-force, which for laterally homogeneous water structuring would imply different bulk-water properties. We conclude that laterally inhomogeneous water ordering, induced by laterally inhomogeneous surface structures, shapes the hydration repulsion between polar surfaces in a decisive manner. Thus, the indirect water-mediated part of the hydration repulsion is caused by surface-induced water structuring but is surface-specific and thus nonuniversal.

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Section: Introductionmentioning

confidence: 99%

Water Structuring Induces Nonuniversal Hydration Repulsion between Polar Surfaces: Quantitative Comparison between Molecular Simulations, Theory, and Experiments

Schlaich,

Daldrop,

Kowalik

et al. 2024

Langmuir

View full text Add to dashboard Cite

show abstract

“…It is also found that budesonide induced the disruption of lipid monolayer in cholesterol-enriched ra-like domains that change the lipid packing in the monolayer. In addition to the above-mentioned studies, a wide range of wetlab methods have also been investigated to study the structure and physicochemical characteristics of the LSM, including Langmuir trough, [38][39][40][41][42][43] atomic force microscopy (AFM), 35 electron resonance spectroscopy 33 and captive bubble surfactometer experiments. 44 These techniques can be used to study the interaction of the LSM with steroids [45][46][47] and non-steroid drugs, 29,48,49 but they do not provide proper molecular-level mechanistic interaction between drugs and LSM.…”

Section: Introductionmentioning

confidence: 99%