Martini 3 coarse-grained models of the niosomes based on Span60 and Tween60

Sorbitan stearate (span60) and polysorbate 60 (tween60) are surfactants widely used in many industries due to their emulsifying properties. In the present study, we used molecular dynamics (MD) simulations to analyze the stability of niosome bilayers formed by the non-ionic surfactants span60 and tween60 in terms of cholesterol density and temperature. To overcome the length scale limitations of MD simulations, we developed and validated two approximate coarse-grained (CG) models to describe the span60 and tween60 structures using the improved Martini 3 CG model. To verify the accuracy of the theoretical CG model representing the hydrophobic properties of span60 and tween60, we measured the octanol–water partition coefficient and compared the theoretical predictions with experimental outcomes. The consistency between the theoretical and experimental outcomes indicates the accuracy of our theoretical models. The results of this study can be used in research for drug delivery systems based on the niosomes formed by span60 and Tween60.