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

EA Dalgakiran and AD Ergin and G Kacar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 666, 131352 (2023).

DOI: 10.1016/j.colsurfa.2023.131352

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.

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