Issue 7, 2020, Issue in Progress

Structure and dynamics of liposomes designed for drug delivery: coarse-grained molecular dynamics simulations to reveal the role of lipopolymer incorporation

Abstract

In this work, coarse-grained molecular dynamics simulations are carried out in NPTH and NVTE statistical ensembles in order to study the structure and dynamics properties of liposomes coated with polyethylene glycol (PEG). The considered liposomes are made by membrane bilayer DPPC with DPPC-PEG incorporated lipopolymers, in an aqueous environment. We have described the two essential PEG conformation regimes, mushroom and brush, and their properties which depend on the grafting density. The effects of grafting density on the structure and dynamics of the membrane were also studied. Our simulations were then discussed by comparing with the available experimental results and by referring to the suitable theoretical models. The results from the NPTH simulations agree with the experimental data of X-ray diffraction and with scale and mean-field theories in terms of thickness of the PEG layer and thickness of the DPPC bilayer membrane. The results from NVTE simulations are found in good agreement with the experimental results from studying the diffusion of the DPPC bilayer membrane and the PEG. The analysis of the mean square displacement revealed that the dynamics of the membranes in the plane show a subdiffusion due to the cage effect and that the grafted PEG dynamics is better described by the Rouse diffusion-mode. Thus, from a macroscopic viewpoint, the incorporation of DPPC-PEG plays an important role in the protection and lubrication of the liposome.

Graphical abstract: Structure and dynamics of liposomes designed for drug delivery: coarse-grained molecular dynamics simulations to reveal the role of lipopolymer incorporation

Article information

Article type
Paper
Submitted
21 Oct 2019
Accepted
06 Jan 2020
First published
22 Jan 2020
This article is Open Access
Creative Commons BY license

RSC Adv., 2020,10, 3745-3755

Structure and dynamics of liposomes designed for drug delivery: coarse-grained molecular dynamics simulations to reveal the role of lipopolymer incorporation

M. Lemaalem, N. Hadrioui, A. Derouiche and H. Ridouane, RSC Adv., 2020, 10, 3745 DOI: 10.1039/C9RA08632C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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