| Title of Article |
Effects of Cholesterol and Temperature on Structural Properties and Dynamic Behavior of Niosome Bilayers with Melatonin Inclusion: A Coarse-Grained Simulation Study |
| Date of Acceptance |
25 October 2022 |
| Journal |
| Title of Journal |
Journal of Molecular Liquids |
| Standard |
ISI |
| Institute of Journal |
Elsevier |
| ISBN/ISSN |
|
| Volume |
|
| Issue |
|
| Month |
|
| Year of Publication |
2022 |
| Page |
|
| Abstract |
The effects of cholesterol and temperature on the physical properties of niosome
bilayers with and without melatonin inclusion have been investigated using coarsegrained (CG) simulations. CG models of Span 60 and melatonin have been newly
developed and then validated by comparing them with all atomistic (AA) simulation
results. The CG simulations of niosome bilayers with melatonin inclusion at various
cholesterol concentrations (0-70 mol% Chol) were carried out at room temperature,
298 K. A niosome bilayer with melatonin inclusion at a 50 mol% Chol level was
simulated for various temperatures (300 K–340 K). The bilayer structure and dynamic
properties of these systems were examined as a function of cholesterol concentration
and temperature. Melatonin molecules in the niosome bilayer preferentially diffuse into
the water phase and the niosome bilayer develops a more disordered structure as
temperature increases. Melatonin showed two possible orientations. The first is parallel
to the bilayer surface and the second is tilted at an angle to the bilayer normal.
Maximal efficiency of melatonin entrapment of a niosome bilayer is found at a 50 mol%
Chol cholesterol concentration when T = 298 K and decreases as temperature
increases. A niosome bilayer with an equal ratio of Span 60 to cholesterol shows high
physical stability and greater efficiency of melatonin entrapment over a wide
temperature range (298 K–310 K). This excellent property can be suggested for
designing and developing niosomes to improve drug delivery into cells for therapeutic
purposes |
| Keyword |
Coarse-grained model; Molecular dynamic simulation; Melatonin; Niosome bilayer; Efficiency entrapment |
| Author |
|
| Reviewing Status |
มีผู้ประเมินอิสระ |
| Status |
ได้รับการตอบรับให้ตีพิมพ์ |
| Level of Publication |
นานาชาติ |
| citation |
true |
| Part of thesis |
true |
| Attach file |
|
| Citation |
0
|
|
|
Publication
Journal Publication
ไทย