Aggregation versus inclusion complexes to solubilize drugs with cyclodextrins. A case study using sulphobutylether-β-cyclodextrins and remdesivir
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Título: | Aggregation versus inclusion complexes to solubilize drugs with cyclodextrins. A case study using sulphobutylether-β-cyclodextrins and remdesivir |
Autor/a: | Piñeiro Guillén, Ángel García Fandiño, Rebeca PIPKIN, JAMES Antle, Vince |
Centro/Departamento: | Universidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares Universidade de Santiago de Compostela. Departamento de Física Aplicada Universidade de Santiago de Compostela. Departamento de Química Orgánica |
Data: | 2021 |
Editor: | Elsevier |
Cita bibliográfica: | Journal of Molecular Liquids 343 (2021) 117588. https://doi.org/10.1016/j.molliq.2021.117588 |
Resumo: | The formation of small hybrid aggregates between excipient and drug molecules is one of the mechanisms that contributes to the solubilization of active principles in pharmaceutical formulations. The characterization of the formation, governing interactions and structure of such entities is not trivial since they are highly flexible and dynamic, quickly exchanging molecules from one to another. In the case of cyclodextrins, this mechanism and the formation of inclusion complexes synergistically cooperate to favour the bioavailability of drugs. In a previous study we reported a detailed characterization of the possible formation of inclusion complexes with 1:1 stoichiometry between remdesivir, the only antiviral medication currently approved by the United States Food and Drug Administration for treating COVID-19, and sulphobutylether-β-cyclodextrins. Here we extend our study to assess the role of the spontaneous aggregation in the solubilization of the same drug, by molecular dynamics simulations at different relative concentrations of both compounds. The number of sulphobutylether substitutions in the cyclodextrin structure and two different protonation states of the remdesivir molecule are considered. We aim to shed light in the solubilization mechanism of sulphobutylether-β-cyclodextrins, broadly used as an excipient in many pharmaceutical formulations, in particular in the case of remdesivir as an active compound |
Versión do editor: | https://doi.org/10.1016/j.molliq.2021.117588 |
URI: | http://hdl.handle.net/10347/27682 |
DOI: | 10.1016/j.molliq.2021.117588 |
E-ISSN: | 0167-7322 |
Dereitos: | ©2021 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
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- CIQUS-Artigos [475]
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- QO-Artigos [436]
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