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3 results on '"General Chemistry [Brussel] (ALGC)"'

1. Crystalline structures of l-cysteine and l-cystine

Author

Yangyang Su, Etienne P. Hessou, Estefania Colombo, Gustavo Belletti, Ali Moussadik, Ivan T. Lucas, Vincent Frochot, Michel Daudon, Stéphan Rouzière, Dominique Bazin, Kezhi Li, Paola Quaino, Frederik Tielens, Chemistry, Faculty of Sciences and Bioengineering Sciences, General Chemistry, General Chemistry [Brussel] (ALGC), Vrije Universiteit Brussel [Bruxelles] (VUB), State Key Laboratory of Solidification Processing, Northwestern Polytechnical University [Xi'an] (NPU), Instituto de Matemática Aplicada del Litoral (IMAL-CONICET-UNL). Santa Fe, Laboratoire Interfaces et Systèmes Electrochimiques (LISE), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Maladies rénales fréquentes et rares : des mécanismes moléculaires à la médecine personnalisée (CoRaKID), Institut National de la Santé et de la Recherche Médicale (INSERM)-Sorbonne Université (SU), Laboratoire de Physique des Solides (LPS), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie Physique (ICP), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), and Martin, Véronique

Subjects
Cystinuria, [SDV]Life Sciences [q-bio], Cystinosis, Organic Chemistry, Clinical Biochemistry, L-cystine, l-cysteine, l-cystine, [SDV.SP]Life Sciences [q-bio]/Pharmaceutical sciences, Biochemistry, [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [SDV.SP] Life Sciences [q-bio]/Pharmaceutical sciences, [SDV] Life Sciences [q-bio], Biominerals, Cystine, Humans, characterization, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Cysteine, Disulfides, Crystalline structure, Computer simulations
Abstract

International audience; It is assumed that genetic diseases affecting the metabolism of cysteine and the kidney function lead to two different kinds of pathologies, namely cystinuria and cystinosis whereby generate L-cystine crystals. Recently, the presence of L-cysteine crystal has been underlined in the case of cystinosis. Interestingly, it can be strikingly seen that cystine ([-S-CH2-CH-(NH2)-COOH]2) consists of two cysteine (C3H7NO2S) molecules connected by a disulfide (S-S) bond. Therefore, the study of cystine and cysteine is important for providing a better understanding of cystinuria and cystinosis. In this paper, we elucidate the discrepancy between L-cystine and L-cysteine by investigating the theoretical and experimental infrared spectra (IR), X-ray diffraction (XRD) as well as Raman spectra aiming to obtain a better characterization of abnormal deposits related to these two genetic pathologies.

Published
2022

2. A novel multinuclear solid state NMR approach for the characterization of kidney stones

Author

César Leroy, Laure Bonhomme-Coury, Christel Gervais, Frederik Tielens, Florence Babonneau, Michel Daudon, Dominique Bazin, Emmanuel Letavernier, Danielle Laurencin, Dinu Iuga, John Vincent Hanna, Mark Edmund Smith, Christian Bonhomme, Spectroscopie, Modélisation, Interfaces pour L'Environnement et la Santé (LCMCP-SMiLES), Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), General Chemistry [Brussel] (ALGC), Vrije Universiteit Brussel [Bruxelles] (VUB), Des Maladies Rénales Rares aux Maladies Fréquentes, Remodelage et Réparation, Institut National de la Santé et de la Recherche Médicale (INSERM)-Sorbonne Université (SU), Institut de Chimie Physique (ICP), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Department of Physics, University of Warwick, University of Warwick [Coventry], Department of Chemistry [Southampton], University of Southampton, DFT calculations were performed using HPC resources from GENCI-IDRIS (Grant 097535), The UK 850 MHz solid-state NMR Facility used in this research was funded by EPSRC and BBSRC (contract reference PR140003), as well as the University of Warwick including via part funding through Birmingham Science City Advanced Materials 495 Projects 1 and 2 supported by Advantage West Midlands (AWM) and the European Regional Development Fund (ERDF), Collège de France (CdF (institution))-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Collège de France (CdF (institution))-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Université Montpellier 2 - Sciences et Techniques (UM2)-Université Montpellier 1 (UM1)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), and Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)

Subjects
[SDV.IB]Life Sciences [q-bio]/Bioengineering, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM], [SDV.MHEP.UN]Life Sciences [q-bio]/Human health and pathology/Urology and Nephrology, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biomolecules [q-bio.BM]
Abstract

The spectroscopic study of pathological calcifications (including kidney stones) is extremely rich and helps to improve the understanding of the physical and chemical processes associated with their formation. While FTIR imaging and optical/electron microscopies are routine techniques in hospitals, there has been a dearth of solid state NMR studies introduced into this area of medical research, probably due to the scarcity of this analytical technique in hospital facilities. This work introduces effective multinuclear and multi-dimensional solid state NMR methodologies to study the complex chemical and structural properties characterising kidney stone composition. As a basis for comparison three hydrates (n = 1, 2 and 3) of calcium oxalate are examined along with nine representative kidney stones. The multinuclear MAS NMR approach adopted investigates the 1H, 13C, 31P and 43Ca nuclei, with the 1H and 13C MAS NMR data able to be readily deconvoluted into the constituent elements associated with the different oxalates and organics present. For the first time, the full interpretation of highly resolved 1H NMR spectra is presented for the three hydrates, based on structure and local dynamics. The corresponding 31P MAS NMR data indicates the presence of low-level inorganic phosphate species, however the complexity of these data make the precise identification of the phases difficult to assign. This work provides physicians, urologists and nephrologists with additional avenues of spectroscopic investigation to interrogate this complex medical dilemma that requires real multi technique approaches to generate effective outcomes.

Published
2021

3. Morphology of Calcium Oxalate Polyhydrates: A Quantum Chemical and Computational Study

Author

Théau Debroise, Thomas Sedzik, Christian Bonhomme, Frederik Tielens, Yangyang Su, Jelle Vekeman, Spectroscopie, Modélisation, Interfaces pour L'Environnement et la Santé (LCMCP-SMiLES), Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Materials Modeling Group [Brussel], General Chemistry [Brussel] (ALGC), Vrije Universiteit Brussel [Bruxelles] (VUB)-Vrije Universiteit Brussel [Bruxelles] (VUB), and Chemistry

Subjects
Morphology (linguistics), 010405 organic chemistry, Relaxation (NMR), Calcium oxalate, Solvation, chemistry.chemical_element, Crystal growth, General Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, Calcium, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Surface energy, 0104 chemical sciences, chemistry.chemical_compound, chemistry, Chemical engineering, [CHIM]Chemical Sciences, General Materials Science, Density functional theory
Abstract

International audience; Monohydrated and dihydrated calcium oxalates have been widely studied in the literature because of their role in urolithiasis, a mammal pathology responsible for the formation of stones in the kidney. It is clear that the physicochemical environment plays a crucial role in the crystal growth and the resulting morphologies of calcium oxalates. To study these processes, reliable models for the calcium oxalates’ faces, exposed to water and potential additives, are needed. Here, we have used a total surface energy minimization approach to predict the crystal morphology of the calcium oxalate monohydrate and dihydrate phases. Surface energies were calculated at density functional theory level, taking into account surface relaxation and the effect of solvation. An excellent agreement was found between theoretically predicted morphologies and their experimental counterparts obtained by SEM, clearly demonstrating the importance of the inclusion of water in the model for the prediction of morphologies.

Published
2020

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