A Simulation Study on the Interaction Between Pollutant Nanoparticles and the Pulmonary Surfactant Monolayer.

A good understanding of the mechanism of interaction between inhaled pollutant nanoparticles (NPs) and the pulmonary surfactant monolayer is useful to study the impact of fine particulate matter on human health. In this work, we established coarse-grained models of four representative NPs with different hydrophilicity properties in the air (i.e., CaSO4, C, SiO2, and C6H14O2 NPs) and the pulmonary surfactant monolayer. Molecular dynamic simulations of the interaction during exhalation and inhalation breathing states were performed. The effects of NP hydrophilicity levels, NP structural properties, and cholesterol content in the monolayer on the behaviors of NP embedment or the transmembrane were analyzed by calculating the changes in potential energy, NP displacement, monolayer orderliness, and surface tension. Results showed that NPs can inhibit the ability of the monolayer to adjust surface tension. For all breathing states, the hydrophobic C NP cannot translocate across the monolayer and had the greatest influence on the structural properties of the monolayer, whereas the strongly hydrophilic SiO2 and C6H14O2 NPs can cross the monolayer with little impact. The semi-hydrophilic CaSO4 NP can penetrate the monolayer only during the inhalation breathing state. The hydrophilic flaky NP shows the best penetration ability, followed by the rod-shaped NP and spherical NP in turn. An increase in cholesterol content of the monolayer led to improved orderliness and decreased fluidity of the membrane system due to enhanced intermolecular forces. Consequently, difficulty in crossing the monolayer increased for the NPs.

Numerical investigations of translocation characteristics of nano-silica lunar dust across pulmonary surfactant monolayer.

The interactions between nano-silica lunar dust (NSLD) on the moon surface and pulmonary surfactant (PS) monolayer will pose risks to astronaut health in future manned lunar exploration missions, but the specifics of these interactions are unknown. This study investigates them using the coarse-grained molecular dynamics method considering different sizes (5, 10, and 15 nm) and shapes (sphere, ellipsoid, and cube), with special focus on the unique morphology of NSLDs with bugles. The key findings are as follows: (1) The 10 nm and 15 nm NSLDs embed in the PS monolayer through the major sphere of spherical-type, major ellipsoid of ellipsoidal-type, or one edge of cubic-type NSLDs upon contact the PS monolayer. (2) Adsorbed NSLDs cause a higher Sz value (ASz > 0.84), while embedded NSLDs cause a lower Sz value (0.47 < ASz < 0.83) that decreases with an increase in the number of bulges. (3) The embedding process absorbs 50-342 dipalmitoylphosphatidylcholine (DPPC) molecules, reducing the PS monolayer area by 0.21%-6.05%. NSLDs with bulges absorb approximately 9-126 additional DPPC molecules and cause a 0.05%-3.22% reduction in the PS monolayer area compared to NSLDs without bulges. (4) NSLDs move obliquely or vertically within the PS monolayer, displaying two distinct stages with varying velocities. Their movement direction and speed are influenced by the increasing complexity of NSLD with more bulges on them. In general, larger NSLDs with sharper shapes and increasing complex morphology of more bulges cause more significant damages to the PS monolayer. These findings have implications for safeguarding astronaut health in future manned lunar exploration missions.

Effects of Carboxyl or Amino Group Modified InP/ZnS Nanoparticles Toward Simulated Lung Surfactant Membrane.

Quantum dots (QDs) as a promising optical probe have been widely used for in vivo biomedical imaging; especially enormous efforts recently have focused on the potential toxicity of QDs to the human body. The toxicological effects of the representative InP/ZnS QDs as a cadmium-free emitter are still in the early stage and have not been fully unveiled. In this study, the DPPC/DPPG mixed monolayer was used to simulate the lung surfactant monolayer. The InP/ZnS-COOH QDs and InP/ZnS-NH2 QDs were introduced to simulate the lung surfactant membrane's environment in the presence of InP/ZnS QDs. The effects of InP/ZnS QDs on the surface behavior, elastic modulus, and stability of DPPC/DPPG mixed monolayer were explored by the surface pressure-mean molecular area isotherms and surface pressure-time curves. The images observed by Brewster angle microscope and atomic force microscope showed that the InP/ZnS QDs affected the morphology of the monolayer. The results further demonstrated that the InP/ZnS QDs coated with different surface groups can obviously adjust the mean molecular area, elastic modulus, stability, and microstructure of DPPC/DPPG mixed monolayer. Overall, this work provided useful information for in-depth understanding of the effects of the -COOH or -NH2 group coated InP/ZnS QDs on the surface of lung surfactant membrane, which will help scientists to further study the physiological toxicity of InP/ZnS QDs to lung health.