Effects of cholesterol and temperature on structural properties and dynamic behavior of niosome bilayers with melatonin Inclusion: A Coarse-Grained simulation study

Insight into molecular structures and dynamical properties of niosome bilayers containing melatonin molecules: a molecular dynamics simulation approach

“…In a recent experimental study involving melatonin-loaded niosomes, it was observed that niosomes with a 1 : 1 ratio of Span60 and cholesterol exhibited high stability and efficient melatonin entrapment, ranging from 85.09% to 86.69%. 33 Corresponding MD simulations 34 revealed that niosome bilayers with an equal ratio of Span60 and cholesterol displayed high physical stability and greater efficiency in melatonin entrapment over a wide temperature range (298 K–310 K). The simulations also identified two possible orientations for melatonin within the bilayer: one where melatonin aligns parallel to the bilayer surface and another where it tilts to the bilayer normal vector.…”