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    Investigation of morphology, micelle properties, drug encapsulation and release behavior of self-assembled PEG-PLA-PEG block copolymers: A coarse-grained molecular simulations study
    (Elsevier, 2021) Kuru, Melike Merve; Dalgakiran, Erdal Anil; Kacar, Gokhan
    Targeted 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.
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    Properties of Pluronic F68 and F127 micelles interacting furosemide from coarse-grained molecular simulations as validated by experiments
    (Elsevier, 2023) Dalgakiran, Erdal Anil; Ergin, Ahmet Dogan; Kacar, Gokhan
    Understanding 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.