Investigating the effect of solvent type on the formation of daunoxome liposome (DSPC-CHOL) using coarse-grained molecular dynamics simulation

Liposomes are widely used as carriers for a large number of molecules in pharmaceutical studies. The stability and formation of liposomes is important in the drug delivery, and can be influenced by the phospholipid composition of the liposomal membrane. In this study, we are trying to investigate the effect of solvent type on the formation of daunoxome liposome (DSPC-CHOL). For this purpose, a molecular dynamics simulation method was used. The analysis of the radial distribution function that was performed to determine the formation and distribution of lipids, properly demonstrated that daunoxome liposome created dense nano-disk structure in a polar water environment and a spherical liposome in a non-polar water environment, and that the phospholipids have accumulated with homogeneous distribution. The solvent accessible surface area analysis showed a downward trend which indicates the accumulation of phospholipids alongside each other and the creation of the final structure. The analysis of the density and radius of gyration well showed that the final structures of the daunoxome liposome were formed in both environments. Due to the physio-chemical properties of 1,2-distearoyl-sn-glycero-3-phosphocholine phospholipid, it tends to create a spherical liposome structure. However, the type of solvent (ie., polar water environment) made the phospholipids to create a circular nano-disk structure in the polar water environment. According to other studies and our findings, polar water relatively to non-polar water with more force, pushing the lipid molecules to accumulate together, and making the lipid molecules in polar water to create a circular nano-disk structure.