Structural and energetic properties of lecithin liposomes encapsulating coenzyme Q10 from coarse-grained simulations
Küçük Resim Yok
Tarih
2024
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer Int Publ Ag
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Understanding properties of materials at the molecular level are crucial to develop novel nano-carriers for the purpose of drug delivery. To that purpose, we perform mesoscopic simulations to study the formation mechanism and properties of lecithin liposomes encapsulating coenzyme Q10. The self-assembly process of the liposomes is monitored as well as the structural properties such as RDFs, Voronoi volumes and vesicle sizes. We found that increasing the concentration of lecithin leads to increasing vesicles size, but similar total Voronoi volumes and a decrease in the interactions between liposome and coenzyme Q10 as the number of lecithin molecules increase in solution. Moreover, steered MD simulations are performed to estimate the strength of interactions between encapsulated material and liposomes by applying a mechanical force to coenzyme Q10 beads. The computed values are observed to not to be influenced by the lecithin concentration. Finally, the computed radial density and pressure profiles indicate that the liposomal bilayer is quite homogenous in density, but exhibit interfacial pressure excess, which drives the bilayer to form spherical liposomal vesicles. The release properties of coenzyme Q10 are characterized and found that the Weibull's model is able to represent the release character as a result of the mechanical force. Our findings in this work would hopefully stimulate a better understanding of liposomal systems while introducing new computational tools to study properties of these materials.
Açıklama
Anahtar Kelimeler
Liposomes, Dissipative Particle Dynamics, Nano-Carriers, Molecular Dynamics, Dissipative Particle Dynamics, Solid Lipid Nanoparticles, Molecular-Dynamics, Formulation, Delivery, Efficiency, Release
Kaynak
Chemical Papers
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
78
Sayı
7
