Both theoretical and experimental studies have demonstrated that nanoemulsions have great potential for application as drug carriers for transdermal drug delivery.
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The self-assembly of PC molecules is important for nanoemulsion formulations. The shape of the structure is usually dependent on the solution’s concentration, temperature, and physicochemical properties. Lipid molecules can exhibit micellar shapes, rod-like structures, and bilayers in aqueous solution due to their surfactant-like properties.
The anionic part involves phosphates, whereas the positive charge is located on the ammonium group. Phosphatidylcholines are considered as zwitterionic surfactant molecules due to the existence of two charged groups with different sizes. The alkyl chain lengths of PCs range from 12 carbon atoms in DLPC (1,2-dilauroyl-sn-glycero-3-phosphocholine) to 14 carbon atoms in DMPC (1,2-dimyristoyl-sn-glycero-3-phosphocholine), 16 carbon atoms in DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine), and 18 carbon atoms in DSPC (1,2-distearoyl-sn-glycero-3-phosphocholine). A typical class of lipids is the phosphatidylcholines (PCs), which contains a family of saturated and symmetric phospholipids with the same molecular structures and different alkyl chain lengths. Phospholipid bilayers are vital components of life and play a crucial role in membrane-mediated cell signaling. Our results confirmed that the chain length of the lipid molecules strongly affects the phospholipid bilayer’s physical properties. The calculated values of the area per lipid, thickness, and lateral diffusion for the mixed model were different from when a single lipid was used. The aggregation was initiated from the random configurations followed by the formation of a bilayer over a period of 500 ns. The model mixture system was simulated at 298 K under semi-isotropic pressure conditions. The structural and dynamics properties of the bilayer comprising 128 molecules of dipalmitoylphosphatidylcholine (DPPC), dilauroylphosphatidylcholine (DLPC), dimyristoylphosphatidylcholine (DMPC), and distearoylphosphatidylcholine (DSPC) in water were investigated using a coarse-grained molecular dynamics (CG-MD) simulation technique.
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