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.

脂质纳米管 (LNT) 是一类基于脂质的药物递送系统 (LBDDS)。报告表明，LBDDS 是应对 COVID-19 的有效药物输送系统。LNT 的合理设计需要更深入地了解它们在脂质组成和聚乙二醇化等各种影响因素中的结构特性。这项工作使用粗粒度分子动力学模拟来研究棕榈酰-油酰磷脂酰丝氨酸 (POPS) LNT 的结构/动力学特性。为此，检查密度分布剖面以评估 LNT 的直径和厚度。结果表明，在 LNT 中添加胆固醇会导致脂质尾部规律，增加双层厚度和 LNT 直径。聚乙二醇化倾向于增加脂质链的不规则性，减少分子堆积并增加脂质动力学。