Investigation of morphology, micelle properties, drug encapsulation and release behavior of self-assembled PEG-PLA-PEG block copolymers: A coarse-grained molecular simulations study

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dc.authoridKacar, Gokhan/0000-0003-0359-3211
dc.contributor.authorKuru, Melike Merve
dc.contributor.authorDalgakiran, Erdal Anil
dc.contributor.authorKacar, Gokhan
dc.date.accessioned2024-06-12T10:59:40Z
dc.date.available2024-06-12T10:59:40Z
dc.date.issued2021
dc.departmentTrakya Üniversitesien_US
dc.description.abstractTargeted drug delivery has become one of the key fields of personalized medicine. Developing candidate drug delivery agents requires a thorough understanding of the drug carrier materials by means of structure, drug encapsulation and release properties. To this aim, coarse-grained DPD simulations are employed to study the morphology, drug encapsulation and release of a particular amphiphilic block copolymer system. Extent of the drug encapsulation and release are observed to be mainly affected from copolymer concentration in the mixture. Mean aggregation number and average micelle volume are observed to increase as drug is encapsulated in the micelles. In addition, the shape of micelles is characterized as mainly spherical. It is observed that the drug release follows a pseudo-Fickian diffusion model and can be represented by the Korsmeyer-Peppas model. Furthermore, the diffusion rate of the drug molecules is observed to increase mainly in the release-phase. Our simulations can be viewed as a computational attempt to model the drug encapsulation and release by mimicking real experimental conditions, while yielding results on the structure and dynamics of the polymeric carrier. The results can be anticipated to find applications in understanding and controlling the parameters to design candidate drug delivery micelles at the molecular level.en_US
dc.description.sponsorshipTrakya University Research Fund [2020/108]en_US
dc.description.sponsorshipThe simulations reported in this work were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) . GK would like to thank for the financial support from Trakya University Research Fund (no. 2020/108).en_US
dc.identifier.doi10.1016/j.colsurfa.2021.127445
dc.identifier.issn0927-7757
dc.identifier.issn1873-4359
dc.identifier.scopus2-s2.0-85114130043en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.colsurfa.2021.127445
dc.identifier.urihttps://hdl.handle.net/20.500.14551/20536
dc.identifier.volume629en_US
dc.identifier.wosWOS:000704131100001en_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.subjectDissipative Particle Dynamicsen_US
dc.subjectCoarse-Grained Simulationsen_US
dc.subjectDrug Deliveryen_US
dc.subjectBlock Copolymersen_US
dc.subjectMicelle Propertiesen_US
dc.subjectColloidsen_US
dc.subjectComputer-Simulationsen_US
dc.subjectPolymeric Micellesen_US
dc.subjectDelivery Systemen_US
dc.subjectHydrogen-Bonden_US
dc.subjectNanocarriersen_US
dc.subjectNanoparticlesen_US
dc.subjectDesignen_US
dc.subjectWateren_US
dc.subjectIbuprofenen_US
dc.subjectCarriersen_US
dc.titleInvestigation of morphology, micelle properties, drug encapsulation and release behavior of self-assembled PEG-PLA-PEG block copolymers: A coarse-grained molecular simulations studyen_US
dc.typeArticleen_US

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