Molecular understanding of interactions, structure, and drug encapsulation efficiency of Pluronic micelles from dissipative particle dynamics simulations

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dc.authoridKacar, Gokhan/0000-0003-0359-3211
dc.authorwosidKAÇAR, Gökhan/Q-5128-2019
dc.contributor.authorKacar, Gokhan
dc.date.accessioned2024-06-12T10:59:41Z
dc.date.available2024-06-12T10:59:41Z
dc.date.issued2019
dc.departmentTrakya Üniversitesien_US
dc.description.abstractIn this work, we employ coarse-grained dissipative particle dynamics simulations with the hydrogen bonds added explicitly to study the drug encapsulation property, structure, and interactions of Pluronic L64/ibuprofen combinations. The coarse-grained simulations reveal that the computed total drug encapsulation efficiency is around 80% and the simulations show a decrease in the micelle size upon encapsulation of the drug in line with the experimental literature. The computed radial distribution functions point out that the micelle shrinkage can be caused by an increased local packing of the hydrophobic-hydrophilic units around each other, and the absence of water molecules inside the micelles when there are drug molecules present in the system. Overall, the coarse-grained DPD simulations predict the structural and drug encapsulation properties of a polymeric system consistent with the experiments, whereby bringing new insights to its molecular understanding in terms of micelle shrinkage upon inclusion of ibuprofen.en_US
dc.description.sponsorshipTUBITAK 2232 Program [116C003]; Trakya University Research Fund [TUBAP-2017/81]en_US
dc.description.sponsorshipPart of the work is supported financially by TUBITAK 2232 Program (project no. 116C003) and Trakya University Research Fund (project no. TUBAP-2017/81).en_US
dc.identifier.doi10.1007/s00396-019-04535-0
dc.identifier.endpage1051en_US
dc.identifier.issn0303-402X
dc.identifier.issn1435-1536
dc.identifier.issue7-8en_US
dc.identifier.scopus2-s2.0-85068235227en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1037en_US
dc.identifier.urihttps://doi.org/10.1007/s00396-019-04535-0
dc.identifier.urihttps://hdl.handle.net/20.500.14551/20537
dc.identifier.volume297en_US
dc.identifier.wosWOS:000477063700010en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofColloid And Polymer Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDissipative Particle Dynamicsen_US
dc.subjectPolymeric Micellesen_US
dc.subjectDrug Encapsulationen_US
dc.subjectPluronic-Ibuprofen Interactionsen_US
dc.subjectAmphiphilic Block-Copolymersen_US
dc.subjectPolymeric Micellesen_US
dc.subjectTriblock Copolymersen_US
dc.subjectMesoscopic Simulationsen_US
dc.subjectNanoparticlesen_US
dc.subjectReleaseen_US
dc.subjectNanocarriersen_US
dc.subjectDeliveryen_US
dc.subjectMicellizationen_US
dc.subjectTemperatureen_US
dc.titleMolecular understanding of interactions, structure, and drug encapsulation efficiency of Pluronic micelles from dissipative particle dynamics simulationsen_US
dc.typeArticleen_US

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