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

초록

Understanding translocation characteristics of non-spherical silica nanoparticles (SiNPs) across pulmonary surfactant (PS) monolayer is of great significance for their applications in inhaled nanoparticles (NPs) drugs, as their shapes may impact drug delivery efficiency. Therefore, this study has performed coarse-grained molecular dynamics (CGMD) simulation to study the characteristics of SiNPs across the PS monolayer and adsorption of dipalmitoylphosphatidylcholine (DPPC) molecules. It is found that SiNPs smaller than 8 nm are more likely to cross the PS monolayer in expansion state than other states and crossing times required for ellipsoidal SiNPs are the shortest, and when SiNPs are in penetrating and embedding states, the number of DPPC molecules adsorbed by bulged-spherical SiNPs is the highest. In conclusion, ellipsoidal SiNPs have the strongest crossing ability and bulged-spherical SiNPs cause the greatest damage. Therefore, it is suggested to adopt ellipsoidal SiNPs and avoid bulged-spherical SiNPs when improving transportation efficiencies of spherical SiNP drug carriers.

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