Molecular dynamics simulations of duodenal self assembly in the presence of different fatty acids

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dc.authoridtunçer, esra/0000-0001-9816-254X
dc.authoridtuncer, esra/0000-0001-9816-254X
dc.authorwosidTUNCER, ESRA/JWO-5132-2024
dc.authorwosidtunçer, esra/AAZ-3083-2021
dc.authorwosidtuncer, esra/KIK-7184-2024
dc.contributor.authorTuncer, Esra
dc.contributor.authorBayramoglu, Beste
dc.date.accessioned2024-06-12T11:09:28Z
dc.date.available2024-06-12T11:09:28Z
dc.date.issued2022
dc.departmentTrakya Üniversitesien_US
dc.description.abstractA comprehensive understanding of dietary mixed micelle formation in the presence of lipid digestion products is crucial for an effective design of nutraceutical delivery systems. This study aimed to investigate the duodenal self-assembly of bile lipids and fatty acids (FA) with different characteristics via coarse-grained molecular dynamics (MD) simulations. The results show that increase in FA chain length and unsaturation degree lead to micelles with lower/higher fractions of FAs/bile salts (BS), lower core and surface packing densities, decreased ordering of lipid tails, thus more fluid internal structures. Our findings provide molecular insight into the instability of intestinal colloidal structures composed of long unsaturated FAs. We show the correlation between FA unsaturation degree and lipid packing density is a significant factor in determining the intermicellar BS concentrations. Overall, this study advances the knowledge in the field by establishing a more integral relationship between the FA characteristics and micelle structural properties over a wider range of FA types through MD simulations.en_US
dc.description.sponsorshipThe Scientific and Technological Research Council of Turkey (TUBITAK) [118O378]; National Center for High Performance Computing of Turkey (UHEM) [5004012016]en_US
dc.description.sponsorshipThis work was supported by The Scientific and Technological Research Council of Turkey (TUBITAK) (grant number:118O378).; Computing sources used in this work were provided by the National Center for High Performance Computing of Turkey (UHEM) under grant number 5004012016. Assoc. Prof. Dr. Mustafa Ozuysal is greatly acknowledged for his support in the modification of gmx_clustsize tool of GROMACS.en_US
dc.identifier.doi10.1016/j.colsurfa.2022.128866
dc.identifier.issn0927-7757
dc.identifier.issn1873-4359
dc.identifier.scopus2-s2.0-85127461263en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.colsurfa.2022.128866
dc.identifier.urihttps://hdl.handle.net/20.500.14551/22814
dc.identifier.volume644en_US
dc.identifier.wosWOS:000797739300001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofColloids And Surfaces A-Physicochemical And Engineering Aspectsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectNutraceutical Delivery Systemen_US
dc.subjectDietary Mixed Micelleen_US
dc.subjectSelf-Assemblyen_US
dc.subjectCholateen_US
dc.subjectFatty Aciden_US
dc.subjectMolecular Dynamic Simulationen_US
dc.subjectPhase-Behavioren_US
dc.subjectMixed Micellesen_US
dc.subjectBile-Salten_US
dc.subjectComputational Modelsen_US
dc.subjectPhysicochemical Characterizationen_US
dc.subjectIntestinal-Absorptionen_US
dc.subjectBiorelevant Mediaen_US
dc.subjectSoluble Vitaminsen_US
dc.subjectLipid Digestionen_US
dc.subjectCoarse-Grainen_US
dc.titleMolecular dynamics simulations of duodenal self assembly in the presence of different fatty acidsen_US
dc.typeArticleen_US

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