Molecular dynamics study of a phospholipid monolayer at a water/triglyceride interface: towards lipid emulsion modelling |
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Authors: | Gaëlle Henneré Patrice Prognon Ioannis Nicolis |
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Institution: | a Université Paris Descartes, Faculté des sciences pharmaceutiques et biologiques, Laboratoire de Biomathématique, EA 2498, 4 av. de l’Observatoire, 75006 Paris, France b Université Paris Sud, Faculté de Pharmacie, Groupe de Chimie Analytique, EA 4041, 5 rue JB Clément, 92296 Châtenay-Malabry, France c Service de Pharmacie, Hôpital Robert Debré (AP-HP), 75019 Paris, France |
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Abstract: | In order to mimic the surface of parenteral nutrition emulsion droplets, the first molecular dynamics simulation of a palmitoyloleoylphosphatidylcholine (POPC) monolayer at a water/triglyceride (trilinoleoylglycerol, LLL) interface was performed. Triglyceride influence was evaluated by comparing computed phospholipid properties to the ones in a similarly modelled hydrated POPC bilayer. As expected, polar head properties (molecular area, lipid hydration, headgroup orientation) were not affected by triglycerides. In contrast, slight differences were observed on phospholipid alkyl tail region (order parameter, diffusion, Van der Waals interactions). This first approach can reasonably be extended to a further more realistic multicomponent model of clinical nutrition emulsions. |
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Keywords: | LLL trilinoleoylglycerols MD molecular dynamics MSD mean square displacement PC phosphatidylcholine PL phospholipid PS phosphatidylserine POPC palmitoyloleoylphosphatidylcholine RDF radial distribution function TG triglyceride TPN total parenteral nutrition |
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