Structural and dynamical properties of Palmitoyl-Oleoyl phosphatidylserine lipid nanotubes containing cholesterols and PEGylated dioleoyl Phosphatidylethanolamine: A Coarse-Grained molecular dynamics simulation

Abstract

Lipid nanotubes (LNTs) are a class of lipid-based drug delivery systems (LBDDSs). Reports indicate that LBDDSs are effective systems in drug delivery to deal with COVID-19. The rational design of LNTs requires a deeper understanding of their structural properties in various influential factors such as lipid composition and PEGylation. This work uses coarse-grained molecular dynamics simulation to study the structural/dynamical properties of palmitoyl-Oleoyl phosphatidylserine (POPS) LNTs. To this end, the density distribution profiles are examined to evaluate of diameters and thicknesses of LNTs. The results show that adding cholesterol to LNT leads to lipid tail regularity, increasing the bilayer thickness and LNT diameter. PEGylation tends to increase irregularities of lipid chains, reduce the molecular packing and increase lipids dynamics. Our calculations predicted that manipulating LNT composition can be used to obtain favorable structural/dynamical properties and desired dimensions.