Effect of concentration of PEG coated gold nanoparticle on lung surfactant studied with coarse-grained molecular dynamics simulations

The surface modification of nanoparticles can not only change the physical and chemical properties of particles, such as the hydrophilic and hydrophobic properties and surface charges of nanoparticles to a certain extent, but also bring new functions to nanoparticles, such as membrane permeability and targeting. Inhaled nanoparticles (NPs) are experienced by the first biological barrier inside the alveolus known as lung surfactant (LS), consisting of phospholipids and proteins in the form of the monolayer at the air-water interface. Inhaled NPs can reach deep into the lungs and interfere with the biophysical properties of the lung components. The interaction mechanisms of bare gold nanoparticles (AuNPs) with the LS monolayer are not well understood. Coarse-grained molecular dynamics simulations were carried out to have a study on the interactions of PEG coated AuNPs with LS monolayers. It was observed that the interactions of AuNPs and LS components make the monolayer structure deform and change the biophysical properties of LS monolayer. The results also indicate that AuNPs with high concentrations hinder the lowering of the LS surface tension and reduce lateral mobility of lipids. Overall, the simulation results can provide guidance for the design of ligand protected NPs as drug carriers and can identify the nanoparticles potential side effect on lung surfactant.