Numerical investigations of translocation characteristics of non-spherical silica nanoparticles across pulmonary surfactant monolayer under different respiratory states using coarse-grained molecular dynamics method

A Review on Investigating the Interactions between Nanoparticles and the Pulmonary Surfactant Monolayer with Coarse-Grained Molecular Dynamics Method

“…When all dimensions of the hydrophobic NPs were larger than the thickness of the PS monolayer, they were easily wrapped by the PS monolayer, particularly under compression conditions. Tang et al similarly observed a size threshold for hydrophilic NPs to cross the PS monolayer, and this threshold increased with an increase in the surface tension. Currently, due to limitations in computer technology and computational power, the size of NPs used in simulations remains significantly smaller than that used in experiments, which leads to the fact that simulation results and experimental results can only be compared by qualitative analyses rather than direct comparison.…”

“…Research indicated that when NPs interacted with the PS monolayer, their physicochemical properties not only affected their abilitites to cross and disrupt the PS monolayer, but also determined the structural composition of the PS corona. , Luo et al and Tang et al observed that the number of adsorbed phospholipid molecules was affected by the shape of the NPs. Luo et al found that the physicochemical properties of graphene nanosheets (GNs), such as size, oxidation ratio, and curvature, have a significant impact on the amount of pulmonary surfactant extracted and the self-assembly properties of pulmonary surfactants on their surfaces.…”

“…These findings were in agreement with those reported by other researchers. ,,, During the expansion process, the hydrophobic NPs merely embedded themselves in the hydrophobic tails of the DPPC monolayer, and therefore, both hydrophilic and hydrophobic NPs had little effect on the DPPC monolayer. In addition, Xu et al found that an increase in surface tension prevented the wrapping of hydrophobic NPs, whereas the transmembrane behavior of hydrophilic NPs was almost unaffected by surface tension, except for a lower number of phospholipid molecules attaching to their surfaces under high surface tension …”

“…Among these shapes, rod-shaped NPs demonstrated the strongest penetration ability and the least structural disruptive effect on the DPPC monolayer. Tang et al studied the interactions between three different shapes of silica NPs (namely spherical, ellipsoidal, and bulged-spherical) and the DPPC monolayer. The results revealed that ellipsoidal silica NPs required the least amount of time to pass through the DPPC monolayer, followed by bulged-spherical silica NPs, and spherical silica NPs required the longest time, indicating that ellipsoidal silica NPs possessed the strongest penetration ability.…”

“…As a complementary method, molecular dynamics (MD) simulations can provide valuable information on the molecular mechanisms of the interaction between NPs and the PS monolayer, aiding in understanding the nanobio interface at the molecular scale . Coarse-grained molecular dynamics (CGMD) simulations have been widely applied in this area and are expected to provide a deeper understanding of how the physicochemical properties of NPs affect their interactions with the PS monolayer. − Considering the rapid development of CGMD simulation technology and its important role in this field, this review paper will summarize the relevant CGMD simulation work, aiming to enhance the molecular-level understanding of the interaction mechanisms between NPs and the PS monolayer and promote the faster development of safe and effective nanomedicines for pulmonary drug delivery. First, the definition and properties of NPs, as well as the composition and characteristics of PS monolayer, are introduced.…”