Study of Structural stability and formation mechanisms in DSPC and DPSM liposomes: A coarse-grained molecular dynamics simulation

Abstract

Liposomes or biological vesicles can be created from cholesterol, phospholipid, and water. Their stability is affected by their phospholipid composition which can influence disease treatment and drug delivery efficacy. In this study, the effect of phospholipid type on the formation and stability of liposomes using coarse-grained molecular dynamics simulations is investigated. For this purpose, the simulation study of the DSPC (1,2-distearoyl-sn-glycero-3-phosphocholine) and DPSM (Egg sphingomyelin) lipids were considered. All simulations were carried out using the Gromacs software and Martini force field 2.2. Energy minimization (3000 steps) model, equilibrium at constant volume to adjust the temperature at 400 Kelvin and equilibrium at constant pressure to adjust the pressure, at atmospheric pressure (1 bar) have been validated. Microsecond simulations, as well as formation analysis including density, radial distribution function, and solvent accessible surface area, demonstrated spherical nanodisc structures for the DPSM and DSPC liposomes. The results revealed that due to the cylindrical geometric structure and small-size head group, the DSPC lipid maintained its perfectly spherical structure. However, the DPSM lipid showed a conical geometric structure with larger head group than other lipids, which allows the liposome to form a micelle structure. Although the DSPC and DPSM lipids used in the laboratory tests exhibit liposome and micelle behaviors, the simulation results revealed their nanodisc structures. Energy analysis including overall energy, Van der Waals interaction energy, and electrostatic interaction energy showed that DPSM liposome is more stable than DSPC liposome.

PDMS Nano-Modified Scaffolds for Improvement of Stem Cells Proliferation and Differentiation in Microfluidic Platform

“…A key concern associated with employing nanomaterials as additives to advance material properties is the quality of the nanomaterial including composition, size, agglomeration status, high surface area, and noble physico-chemical properties [3,[12][13][14]34]. To address these concerns the employed gold nanowires, superparamagnetic iron oxide nanoparticles (SPION), graphene sheets, and graphene quantum dots were synthesized in-house and characterized using transmission electron microscope (TEM), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), X-ray diffraction (XRD), and ultraviolet-visible spectroscopy (UV).…”

“…Recently, nano-engineered materials have been widely applied in the areas of drug delivery, biosensing, stem cells, biomedical science, nanotoxicity evaluation, and tissue engineering [3,[10][11][12][13][14][15][16]. For instance, osteoblast and stem cells cultured on nano-scaffold have long slender morphology on adhesion to neighbor cells; however, the cells cultured in solid scaffold have flat and smooth morphology [17][18][19][20].…”

“…The application of nanoparticles (NPs) in regenerative medicine has a very promising future, but NPs can create unpredictable effects on stem cells and also side effects due to small size and penetration ability into the human body [13][14][15]25]. In general, the NPs used in tissue engineering must have characteristics such as biocompatibility, non-toxicity, preservation of physicochemical properties after surface modification, and no effect on stem cell properties and chemical stability in the physiological environment [14,26,27]. On the other hand, using nanocomposite (NPs and polymer) can improve the cell adhesion, proliferation, and differentiation of stem cells and reduce the potential side effects and risks of nanoparticles [28].…”

Liposomes for Enhanced Bioavailability of Water-Insoluble Drugs: In Vivo Evidence and Recent Approaches

“…In liposome research fields, phospholipids with a higher phase transition temperature (T c ) than 37 • C have been regarded as more stable and sustained release carriers compared to those with lower T c [58][59][60]. As shown in Table 1, several liposomes included high T c phospholipids such as DMPC (24 • C, DPPC (41 • C), DSPC (55 • C) and HSPC (52 • C).…”

How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

“…Concerning liposomes, Hashemzadeh et al [169] recently reported the use of coarse-grain MD simulation to investigate the behavior of liposomes formed by 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC) and DPSM (Egg sphingomyelin). The results of the simulations indicated that even if DSPC and DPSM are usually used to generate liposomes and micelles, during the simulations of the self-assembly process, they form some nanodisc structures.…”