Physicochemical properties of nanoparticles affect translocation across pulmonary surfactant monolayer

Interaction between nanoparticles (NPs) and pulmonary surfactant monolayer is one of the most important parts in NP-based pulmonary drug delivery system, which can affect the result of the inhaled nano-drugs and their potential efficacy. Here, we show how surface charge of NPs affects translocation across pulmonary surfactant monolayer with coarse-grained molecular dynamics simulations. The results reveal that the surface charge position of NPs can determine the fate of the inhaled NPs about whether they can have the ability of translocation across the pulmonary surfactant monolayer, which is that NPs with face surface charge can penetrate the pulmonary surfactant monolayer and NPs with edge surface charge cannot. Besides, dynamic process, phase state and the potential of mean force profiles further confirm this result. Moreover, compared to anionic NPs, there is a greater chance for cationic NPs to be adsorbed on the surface of the pulmonary surfactant monolayer, which can further decrease the thickness of the pulmonary surfactant monolayer and reduce the distance between charged NPs and the pulmonary surfactant monolayer. Our researches provide a novel simulation model of NPs on translocation across pulmonary surfactant monolayer and the study of NP-based pulmonary drug delivery system should consider the surface charge of NPs.