Tuning molecular dynamics by hydration and confinement: Antiplasticizing effect of water in hydrated prilocaine nanoclusters
| Autor: | Luis Carlos Pardo, Guadalupe N. Ruiz, Izaskun Combarro-Palacios, Roberto Macovez, Gustavo Ariel Schwartz, Silvina Cerveny, Sylvia E. McLain |
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| Přispěvatelé: | Ministerio de Economía y Competitividad (España), Generalitat de Catalunya, Eusko Jaurlaritza, Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), Ruiz, G. N., McLain, S. E., Schwartz, G. A., Pardo, L. C., Cerveny, Silvina, Macovez, Roberto, Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials, Ruiz, G. N. [0000-0003-0928-5674], McLain, S. E. [0000-0002-3347-775], Schwartz, G. A. [0000-0003-3044-2435], Pardo, L. C. [0000-0002-2768-0013], Cerveny, Silvina [0000-0002-3347-7759], Macovez, Roberto [0000-0001-5026-9372] |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Work (thermodynamics)
Nanostructure Materials science Water General Physics and Astronomy 02 engineering and technology Molecular Dynamics Simulation 010402 general chemistry 021001 nanoscience & nanotechnology Molecular sieve 01 natural sciences Prilocaine Nanostructures 0104 chemical sciences Nanoclusters Chemistry Physical and theoretical Molecular dynamics Differential scanning calorimetry Chemical physics Molecule Physical and Theoretical Chemistry 0210 nano-technology Glass transition Enginyeria química::Química física [Àrees temàtiques de la UPC] Fisicoquímica |
| Zdroj: | UPCommons. Portal del coneixement obert de la UPC Universitat Politècnica de Catalunya (UPC) Recercat. Dipósit de la Recerca de Catalunya instname Digital.CSIC. Repositorio Institucional del CSIC |
| Popis: | In glass-forming substances, the addition of water tends to produce the effect of lowering the glass transition temperature, T. In a previous work by some of us (Ruiz et al., Sci. Rep., 2017, 7, 7470) we reported on a rare anti-plasticizing effect of water on the molecular dynamics of a simple molecular system, the pharmaceutically active prilocaine molecule, for which the addition of water leads to an increase of T. In the present work, we study pure and hydrated prilocaine confined in 0.5 nm and 1 nm pore size molecular sieves, and carry out a comparison with the bulk compounds in order to gain a better understanding of the microscopic mechanisms that result in this rare effect. We find that the T of the drug under nanometric confinement can be lower than the bulk value by as much as 17 K. Through the concurrent use of differential scanning calorimetry and broadband dielectric spectroscopy we are able to observe the antiplasticizing effect of water in prilocaine also under nanometric confinement, finding an increase of T of up to almost 6 K upon hydration. The extension of our analysis to nanoconfined systems provides a plausible explanation for the very uncommon antiplasticizing effect, based on the formation of water-prilocaine molecular complexes. Moreover, this study deepens the understanding of the behavior of drugs under confinement, which is of relevance not only from a fundamental point of view, but also for practical applications such as drug delivery. This work has been partially supported by the Spanish Ministry of Economy and Competitiveness MINECO through project FIS2017-82625-P and through the project MAT2015-69547-R, and by the Generalitat de Catalunya under project 2017SGR-42. We also thanks Elkartek program (nG17, KK-2017/00012) and the Bask Government under project IT-1175-19 |
| Databáze: | OpenAIRE |
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