ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Structural and energetic properties of lecithin liposomes encapsulating coenzyme Q10 from coarse-grained simulations

Gokhan Kacar

Department of Genetics and Bioengineering, Faculty of Engineering, Trakya University, Edirne, Turkey

E-mail: gokhankacar@trakya.edu.tr

Received: 22 November 2023  Accepted: 11 March 2024

Abstract:

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.

Keywords: Liposomes; Dissipative particle dynamics; Nano-carriers; Molecular dynamics

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-024-03417-2

Chemical Papers 78 (7) 4551–4565 (2024)