Structure and Dynamics of Dioleoyl-Phosphatidylcholine Bilayers under the Influence of Quercetin and Rutin

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dc.contributor.authorSanver, Didem
dc.contributor.authorSadeghpour, Amin
dc.contributor.authorRappolt, Michael
dc.contributor.authorDi Meo, Florent
dc.contributor.authorTrouillas, Patrick
dc.date.accessioned2024-02-23T14:16:35Z
dc.date.available2024-02-23T14:16:35Z
dc.date.issued2020
dc.departmentNEÜen_US
dc.description.abstractQuercetin and rutin, two widely studied flavonoids with applications foreseen in the sectors of pharmaceutical and cosmetic industries, have been chosen as model compounds for a detailed structural and dynamical investigation onto their influence on fluid lipid bilayers. Combining global small angle X-ray scattering analysis with molecular dynamics, various changes in the properties of dioleoyl-phosphatidylcholine (DOPC) bilayers have been determined. The solubility of quercetin in DOPC membranes is assured up to 12 mol %, whereas rutin, with additional glucose and rhamnose groups, are fully soluble only up to 6 mol %. Both flavonoids induce an increase in membrane undulations and thin the bilayers slightly (<1 angstrom) in a concentration dependent manner, wherein quercetin shows a stronger effect. Concomitantly, in the order of 2-4%, the adjacent bilayer distance increases with the flavonoid's concentration. Partial molecular areas of quercetin and rutin are determined to be 26 and 51 angstrom(2) , respectively. Simulated averaged areas per molecule confirm these estimates. A 60 degrees tilted orientation of quercetin is observed with respect to the bilayer normal, whereas the flavonoid moiety of rutin is oriented more perpendicular (alpha-angle 30 degrees) to the membrane surface. Both flavonoid moieties are located at a depth of 12 and 16 angstrom for quercetin and rutin, respectively, while their anionic forms display a location closer to the polar interface. Finally, at both simulated concentrations (1.5 and 12 mol %), DOPC-rutin systems induce a stronger packing of the pure DOPC lipid bilayer, mainly due to stronger attractive electrostatic interactions in the polar lipid head region.en_US
dc.description.sponsorshipMinistry of National Education, Turkey; Nouvelle Aquitaine Region; INSERMen_US
dc.description.sponsorshipD.S. would like to thank to the Ministry of National Education, Turkey for a PhD Grant. F.D.M. and P.T. thank CALI (CAlcul en Limousin) and Xavier Montagutelli for computational resources as well as the Nouvelle Aquitaine Region and the INSERM for financial support.en_US
dc.identifier.doi10.1021/acs.langmuir.0c01484
dc.identifier.endpage11786en_US
dc.identifier.issn0743-7463
dc.identifier.issue40en_US
dc.identifier.pmid32911935en_US
dc.identifier.scopus2-s2.0-85092944503en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage11776en_US
dc.identifier.urihttps://doi.org/10.1021/acs.langmuir.0c01484
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12724
dc.identifier.volume36en_US
dc.identifier.wosWOS:000580967600007en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofLangmuiren_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subject[Keyword Not Available]en_US
dc.titleStructure and Dynamics of Dioleoyl-Phosphatidylcholine Bilayers under the Influence of Quercetin and Rutinen_US
dc.typeArticleen_US

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