Properties of Pluronic F68 and F127 micelles interacting furosemide from coarse-grained molecular simulations as validated by experiments

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dc.authoridKacar, Gokhan/0000-0003-0359-3211
dc.authorwosidErgin, Ahmet Dogan/AAO-1876-2021
dc.contributor.authorDalgakiran, Erdal Anil
dc.contributor.authorErgin, Ahmet Dogan
dc.contributor.authorKacar, Gokhan
dc.date.accessioned2024-06-12T10:59:53Z
dc.date.available2024-06-12T10:59:53Z
dc.date.issued2023
dc.departmentTrakya Üniversitesien_US
dc.description.abstractUnderstanding properties of the drug delivery nanoparticles is of utmost importance to investigate the properties of the currently used systems and/or to design new drug delivery materials. Therefore, in this work we strive to study particular FDA approved drug delivery materials, namely Pluronics, to understand micellization properties and drug encapsulation behaviour at the molecular-level. Our main approach is to employ molecular simulations, which are confirmed by experiments performed within the scope of this work. To that aim, dissipative particle dynamics (DPD) simulations are employed. We quantify the encapsulation efficiency properties of Pluronics, namely F68 and F127, where furosemide as the drug. The DPD simulations predict the encapsulation efficiency of the F68 system higher than F127 system due to a shorter hydrophobic section. Moreover, the micelle properties of Pluronics are quantified by means of the number of micelles, aggregation number, surface area to volume ratio, micelle sizes; and polymer chain properties such as, chain end-to-end distance, radius of gyration prop-erties. We observe similar number of micelles for both systems and the aggregation numbers are rather higher for the F127 system. Moreover, both systems adopt alike end-to-end distance and radius-of-gyration values, and the micelle sizes agree with the experimental data in literature. Furthermore, the interactions of hydrophilic and hydrophobic groups with furosemide and water are analysed by computing the radial distribution functions.en_US
dc.description.sponsorshipGrid Computing Center from Trakya University Research Fund [2020/108]en_US
dc.description.sponsorshipEAD and GK acknowledges the computational resources as provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center from Trakya University Research Fund (no. 2020/108) . ADE thanks to Assist. Prof. Gulen Melike Demirbolat for kindly providing furosemide for encapsulation experiments.en_US
dc.identifier.doi10.1016/j.colsurfa.2023.131352
dc.identifier.issn0927-7757
dc.identifier.issn1873-4359
dc.identifier.scopus2-s2.0-85151022122en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.colsurfa.2023.131352
dc.identifier.urihttps://hdl.handle.net/20.500.14551/20598
dc.identifier.volume666en_US
dc.identifier.wosWOS:001003127000001en_US
dc.identifier.wosqualityN/Aen_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.subjectDrug Deliveryen_US
dc.subjectMolecular Simulationsen_US
dc.subjectDissipative Particle Dynamicsen_US
dc.subjectPluronicsen_US
dc.subjectSelfassemblyen_US
dc.subjectDissipative Particle Dynamicsen_US
dc.subjectMetal-Organic Frameworksen_US
dc.subjectBlock-Copolymersen_US
dc.subjectDrug-Deliveryen_US
dc.subjectSolubilityen_US
dc.subjectReleaseen_US
dc.subjectMicellizationen_US
dc.subjectNanoparticlesen_US
dc.subjectOptimizationen_US
dc.subjectPhen_US
dc.titleProperties of Pluronic F68 and F127 micelles interacting furosemide from coarse-grained molecular simulations as validated by experimentsen_US
dc.typeArticleen_US

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