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

Area of Science:

• Biophysics
• Computational Chemistry
• Materials Science

Background:

• Niosomes are versatile drug delivery vesicles.
• Previous work parameterized span60 for Martini 3 simulations.
• Cholesterol's role in niosome stability is not fully understood.

Purpose of the Study:

• Investigate the formation and dynamics of 3D niosomes with varying cholesterol.
• Analyze the influence of gallic acid (GA) on niosome structural parameters.
• Determine GA distribution and membrane permeability within niosomes.

Main Methods:

• Coarse-grained molecular dynamics simulations using the Martini 3 force field.
• Parameterization of span60 for niosome simulations.
• Analysis of structural parameters (density, Rg, thickness, APL) and potential of mean force (PMF).

Main Results:

• Cholesterol concentration significantly impacts niosome structural parameters.
• Gallic acid (GA) loading affects niosome density, Rg, thickness, and APL.
• GA distribution and free energy profiles for transmembrane transport were quantified.

Conclusions:

• The simulation framework provides insights into niosome formation and stability.
• Cholesterol modulation offers a strategy to tune niosome properties for specific applications.
• Understanding GA-niosome interactions is key for optimizing drug delivery systems.