Coarse-grained molecular dynamics simulation of gallic acid delivery using span60-based niosomes.

Abstract

We have previously parameterized a coarse-grained representation of span60 for use with the Martini 3 force field and employed it to simulate niosome bilayers. In this study, we extend this simulation framework to investigate the formation and dynamics of three-dimensional niosomes under varying cholesterol concentrations. Specifically, we focus on niosomes loaded with gallic acid (GA) for practical applications. We explore how GA influences the structural parameters of niosomes, including density, radius of gyration (Rg), thickness, and area per lipid (APL). These parameters are essential for evaluating niosome formation, stability, and phase transition temperature. Additionally, we report the distribution of GA molecules inside the niosome, along with the potential of mean force (PMF) profiles for transferring a GA molecule from the niosome core through the bilayer.