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(87)Sr solid-state NMR as a structurally sensitive tool for the investigation of materials: antiosteoporotic pharmaceuticals and bioactive glasses.
Bonhomme C., Gervais C., Folliet N., Pourpoint F. Pourpoin@ccr.Jussieu.Fr, Coelho Diogo C. et al
Journal of the American Chemical Society 134, 30 (2012) 12611-12628 - http://hal.archives-ouvertes.fr/hal-00726394
(87)Sr solid-state NMR as a structurally sensitive tool for the investigation of materials: antiosteoporotic pharmaceuticals and bioactive glasses.
Christian Bonhomme1, Christel Gervais1, Nicolas Folliet1, Frédérique Pourpoin@ccr.Jussieu.Fr Pourpoint1, Cristina Coelho Diogo2, Johnatan Lao3, Edouard Jallot ()3, Josephine Lacroix3, Jean-Marie Nedelec (, http://www.univ-bpclermont.fr/LABOS/lmi)4, Dinu Iuga5, John Hanna6, Mark E. Smith6, Ye Xiang7, Jincheng Du7, Danielle Laurencin ()8
1 :  LCMCP (site Paris VI) - Laboratoire de Chimie de la Matière Condensée de Paris (site Paris VI)
CNRS : UMR7574 – Collège de France – Université Pierre et Marie Curie (UPMC) - Paris VI – Ecole Nationale Supérieure de Chimie de Paris
4, Place Jussieu - Tour 54 - E.5 - couloir 54-55 75252 - Paris Cedex 05
2 :  IMPC - Institut des Matériaux de Paris Centre
Université Pierre et Marie Curie (UPMC) - Paris VI
Collège de France, 11 place Marcelin Berthelot, 75231 Paris Cedex 05
3 :  LPC-CLERMONT - Laboratoire de Physique Corpusculaire de Clermont-Ferrand
CNRS : UMR6533 – IN2P3 – Université Blaise Pascal - Clermont-Ferrand II
Campus des Cézeaux 24, avenue des Landais BP 80026 63171 Aubière Cedex
4 :  ICCF - Institut de Chimie de Clermont-Ferrand
Université Blaise Pascal - Clermont-Ferrand II – CNRS : UMR6296 – Ecole Nationale Supérieure de Chimie de Clermont-Ferrand
24 Avenue des Landais, 63177 Aubière Cedex
5 :  Department of Physics
University of Warwick
6 :  Solid State NMR Group, University of Warwick
University of Warwick
Department of Physics, University of Warwick CV4 7AL Coventry
7 :  Department of Materials Science and Engineering (Dallas, USA)
University of Texas (Dallas, USA)
8 :  ICG ICMMM - Institut Charles Gerhardt - Institut de Chimie Moléculaire et des Matériaux de Montpellier
CNRS : UMR5253 – Université Montpellier I – Université Montpellier II - Sciences et techniques – Ecole Nationale Supérieure de Chimie de Montpellier
Bâtiment 15 - CC003 Place Eugène Bataillon - 34095 Montpellier cedex 5
Strontium is an element of fundamental importance in biomedical science. Indeed, it has been demonstrated that Sr(2+) ions can promote bone growth and inhibit bone resorption. Thus, the oral administration of Sr-containing medications has been used clinically to prevent osteoporosis, and Sr-containing biomaterials have been developed for implant and tissue engineering applications. The bioavailability of strontium metal cations in the body and their kinetics of release from materials will depend on their local environment. It is thus crucial to be able to characterize, in detail, strontium environments in disordered phases such as bioactive glasses, to understand their structure and rationalize their properties. In this paper, we demonstrate that (87)Sr NMR spectroscopy can serve as a valuable tool of investigation. First, the implementation of high-sensitivity (87)Sr solid-state NMR experiments is presented using (87)Sr-labeled strontium malonate (with DFS (double field sweep), QCPMG (quadrupolar Carr-Purcell-Meiboom-Gill), and WURST (wideband, uniform rate, and smooth truncation) excitation). Then, it is shown that GIPAW DFT (gauge including projector augmented wave density functional theory) calculations can accurately compute (87)Sr NMR parameters. Last and most importantly, (87)Sr NMR is used for the study of a (Ca,Sr)-silicate bioactive glass of limited Sr content (only 9 wt %). The spectrum is interpreted using structural models of the glass, which are generated through molecular dynamics (MD) simulations and relaxed by DFT, before performing GIPAW calculations of (87)Sr NMR parameters. Finally, changes in the (87)Sr NMR spectrum after immersion of the glass in simulated body fluid (SBF) are reported and discussed.

Journal of the American Chemical Society (J Am Chem Soc)
Publisher American Chemical Society
ISSN 0002-7863 (eISSN : 1520-5126)
Articles dans des revues avec comité de lecture

US NSF DMR Biomaterials program award no. 0907593. Montpellier-Warwick partnership grant (JP090313
Acronyme 7th European framework program, Marie Curie ERG (no. 239206)