Products Cited in Publications Worldwide Evaluation of Encapsulation Potential of Selected Star-Hyperbranched Polyglycidol Architectures: Predictive Molecular Dynamics Simulations and Experimental Validation

Evaluation of Encapsulation Potential of Selected Star-Hyperbranched Polyglycidol Architectures: Predictive Molecular Dynamics Simulations and Experimental Validation

Gosecki, Mateusz; Urbaniak, Malgorzata; Martinho, Nuno; Gosecka, Monika; Zloh, Mire

DOI: PMID:

Abstract

Polymers, including non-linear copolymers, have great potential in the development of drug delivery systems with many advantages, but the design requires optimizing polymer-drug interactions. Mol. dynamics (MD) simulations can provide insights into polymer-drug interactions for designing delivery systems, but mimicking formulation processes such as drying is often not included in in silico studies. This study demonstrates an MD approach to model drying of systems comprising either hydrophilic tinidazole or hydrophobic clotrimazole drugs with amphiphilic hyperbranched copolyethers. The simulated drying protocol was critical for elucidating drug encapsulation and binding mechanisms. Exptl., two polymers were synthesized and shown to encapsulate clotrimazole with up to 83% efficiency, guided by interactions with the hydrophobic core observed in simulations. In contrast, tinidazole is associated with surface regions, indicating capacity differences between drug types. Overall, this work highlights MD simulation of the drying process as an important tool for predicting drug-polymer complex behavior. The modelled formulation protocol enabled high encapsulation efficiency and opened possibilities for the design of delivery systems based on computationally derived binding mechanisms. This demonstrates a computational-exptl. approach where simulated drying was integral to elucidating interactions and developing optimized complexes, emphasizing the value of mol. modeling for the development of drug delivery formulations.

Keywords

hydrophobic drug ; encapsulation ; molecular dynamics simulation ; clotrimazole ; unimolecular micelles ; star-hyperbranched copolymer ; polyether

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Tinidazole

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Tinidazole

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