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From crystalline to amorphous calcium pyrophosphates: a solid state nuclear magnetic resonance perspective

Gras, Pierre and Baker, Annabelle and Combes, Christèle and Rey, Christian and Sarda, Stéphanie and Wright, Adrian J. and Smith, Mark E. and Hanna, John V. and Gervais, Christel and Laurencin, Danielle and Bonhomme, Christian From crystalline to amorphous calcium pyrophosphates: a solid state nuclear magnetic resonance perspective. (2016) Acta Biomaterialia, 31. 348-357. ISSN 1742-7061

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Official URL: https://doi.org/10.1016/j.actbio.2015.10.016

Abstract

Hydrated calcium pyrophosphates (CPP, Ca2P2O7·nH2O) are a fundamental family of materials among osteoarticular pathologic calcifications. In this contribution, a comprehensive multinuclear NMR (Nuclear Magnetic Resonance) study of four crystalline and two amorphous phases of this family is presented. 1H, 31P and 43Ca MAS (Magic Angle Spinning) NMR spectra were recorded, leading to informative fingerprints characterizing each compound. In particular, different 1H and 43Ca solid state NMR signatures were observed for the amorphous phases, depending on the synthetic procedure used. The NMR parameters of the crystalline phases were determined using the GIPAW (Gauge Including Projected Augmented Wave) DFT approach, based on first-principles calculations. In some cases, relaxed structures were found to improve the agreement between experimental and calculated values, demonstrating the importance of proton positions and pyrophosphate local geometry in this particular NMR crystallography approach. Such calculations serve as a basis for the future ab initio modeling of the amorphous CPP phases. The general concept of NMR crystallography is applied to the detailed study of calcium pyrophosphates (CPP), whether hydrated or not, and whether crystalline or amorphous. CPP are a fundamental family of materials among osteoarticular pathologic calcifications. Their prevalence increases with age, impacting on 17.5% of the population after the age of 80. They are frequently involved or associated with acute articular arthritis such as pseudogout. Current treatments are mainly directed at relieving the symptoms of joint inflammation but not at inhibiting CPP formation nor at dissolving these crystals. The combination of advanced NMR techniques, modeling and DFT based calculation of NMR parameters allows new original insights in the detailed structural description of this important class of biomaterials.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at : http://www.sciencedirect.com/science/article/pii/S174270611530146X
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT (FRANCE)
Other partners > Université Paris 1 Panthéon-Sorbonne (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UPS (FRANCE)
Other partners > University of Warwick (UNITED KINGDOM)
Other partners > University of Birmingham (UNITED KINGDOM)
Other partners > Ecole Pratique des Hautes Etudes - EPHE (FRANCE)
Other partners > Lancaster University (UNITED KINGDOM)
Laboratory name:
Funders:
EPSRC - BBSRC
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Deposited By: Christele COMBES
Deposited On:23 Oct 2017 08:43

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