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12. Developing and downscaling a method by HILIC coupled simultaneously to ESIMS and ICPMS to determine the affinity of lanthanide chelating molecules using specific isotope dilution.

Author

Amaral Saraiva, Marina, Reiller, Pascal E., Marie, Cécile, and Bresson, Carole

Subjects
HYDROPHILIC interaction liquid chromatography, RARE earth metals, INDUCTIVELY coupled plasma mass spectrometry, SOLVENT extraction, FUEL cycle, ISOTOPE dilution analysis, ELECTROSPRAY ionization mass spectrometry, MOLECULES
Abstract

Recycling minor actinides (Am, Cm and Np) from spent nuclear fuel is considered by a few countries as an important option for a future sustainable nuclear fuel cycle. For this purpose, solvent extraction processes are developed to separate minor actinides, especially from lanthanides and other fission products. The development of fast and powerful analytical methods is essential to acquire the data needed to model these processes and to improve their performances. For this purpose, this study presents the development, validation and application of a new analytical approach based on the simultaneous coupling of hydrophilic interaction chromatography (HILIC) to electrospray ionization mass spectrometry (ESIMS) and inductively coupled plasma mass spectrometry (ICPMS), using specific isotope dilution (SID) as a method of quantification for the determination of the affinity and selectivity of chelating molecules (TPAEN, NM and DTPA) towards lanthanides (Ln). The best separation conditions of natNd and natSm complexes formed with the three molecules were defined. Then, downscaling the separation was investigated, to reduce effluent volumes, the consumption of materials and the time devoted to experiments which are of concern in the nuclear field. The separation was carried out using an amide grafted stationary phase column in isocratic and gradient elution modes depending on the separation format. The separated complexes were online identified and the quantitative distribution of the Ln among the complexes was simultaneously determined owing to our quantification strategy. The results obtained were similar for the three separation formats, allowing us to validate the robustness of the method. By applying this method, the affinity of TPAEN, NM and DTPA present in competition for the complexation reaction with natNd and natSm was further determined in a single step, allowing a quick screening. Both selectivity and affinity of these molecules could be compared to select the most promising candidates. This approach can be advantageously extended to the evaluation of the affinity of various classes of chelating molecules used in very low quantities, towards elements of interest in the fields of energy, toxicology and the environment. [ABSTRACT FROM AUTHOR]

Published
2023
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13. X-ray fluorescence imaging of uranium distribution in human dopaminergic cells.

Author

Carmona, Asuncion, Somogyi, Andrea, Roudeau, Stephane, Porcaro, Francesco, Medjoubi, Kadda, Vidaud, Claude, Malard, Veronique, Bresson, Carole, and Ortega, Richard

Subjects
X-ray fluorescence, X-ray imaging, URANIUM, PARTICLE size distribution, SILICON detectors
Abstract

Uranium exposure can cause neurological disorders, even at low non-cytotoxic concentrations, especially towards the dopaminergic pathway. To date, the mechanisms of uranium neurotoxicity are still poorly understood. One way to deepen the understanding of uranium neurotoxicity is to determine its localization within neurons. However, mapping low concentrations of uranium in subcellular areas is challenging. We have overcome this analytical challenge by using the capabilities of Nanoscopium beamline at SOLEIL synchrotron. The beam, of 17.6 keV energy, was focused with a Kirkpatrick-Baez mirror-pair, providing a spatial resolution in both directions of 300 nm and keeping an incident flux of 1010 photon/s. Between 2 to 4 hours were required to image a single cell, maintaining a pixel size of 300 nm and a dwell time of 300 ms per pixel. The analyses were conducted at room temperature, under atmospheric conditions, and using two silicon drift detectors located at 120° with respect to the beam direction on both sides of the sample. Human dopaminergic SH-SY5Y cells were differentiated into mature neurons and continuously exposed for seven days to a non-cytotoxic concentration of 10 µM of natural uranium, under the uranyl-carbonato soluble form. Living cells were transfected with transitory commercial kits to express fluorescently-labeled proteins of interest. We observed by epi-fluorescence microscopy the localization of lysosomes, early/late endosomes, nucleus and fetuin-A, a protein known for its high affinity for uranium. Epi-fluorescence microscopy was performed in living cells and the samples were cryofixed immediately after, by plunge freezing in isopentane cooled with liquid nitrogen, and further freeze-dried. Synchrotron x-ray fluorescence imaging (SXRF) revealed the formation of submicron-sized uranium aggregates in the cytoplasm. Some uranium aggregates were colocalized with iron hot-spots, suggesting common metabolic storage pathways. A strict correlation between the distribution of uranium and fluorescently-labeled fetuin-A could not be evidenced. The intracellular distribution of uranium followed a similar localization pattern than lysosomes and late endosomes, characterized by an accumulation on the same regions of the cell and similar grain size distribution. We evaluated the size of these uranium-rich areas and found that their diameter could range from <300 nm to 1.5 µm. The uranium aggregates contained neither calcium nor phosphorus, indicating that detoxification mechanisms differ from those described in bone or kidney cells, which involve the precipitation of calcium phosphate. Thanks to the quantification capability of SXRF imaging, we calculated that cytoplasmic uranium aggregates accounted on average for 62% of the total intracellular uranium. We suggest that the remaining soluble uranium fraction would be responsible for most of the toxicity. In conclusion, our results indicate that cytoplasmic uranium aggregation could be a mechanism of neuronal defense through the sequestration of uranium into less toxic species. [ABSTRACT FROM AUTHOR]

Published
2023
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14. Evaluation of the affinity and selectivity of biomimetic peptides towards uranium by HILIC-ESI-MS/ICP-MS

Author

Abou Zeid, Lana, Pell, Albert, Garcia Cortes, Marta, Isnard, Hélène, Delangle, Pascale, Bresson, Carole, Laboratoire de développement Analytique Nucléaire Isotopique et Elémentaire (LANIE), Service d'études analytiques et de réactivité des surfaces (SEARS), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Département de Physico-Chimie (DPC), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay

Subjects
[CHIM.ANAL]Chemical Sciences/Analytical chemistry, [SDV.TOX]Life Sciences [q-bio]/Toxicology, [CHIM.RADIO]Chemical Sciences/Radiochemistry
Abstract

International audience; Understanding and limiting the impact of uranium (U) on man requires the characterization of the interactions of UO₂²⁺, the chemical form of U in vivo, with target biomolecules that are unknown until now1. In this context, biomimetic peptides, designed specifically to mimic the coordination sites of UO₂²⁺ in proteins, are very useful chemical tools to determine the parameters responsible for UO₂²⁺ affinity towards its target proteins and further develop selective decorporating agents2.The aim of this work is to develop a dedicated analytical method to determine in a single step and at physiological pH, the affinity and selectivity of multi-phosphorylated biomimetic peptides for UO₂²⁺. The strategy was based on the simultaneous coupling of hydrophilic interaction liquid chromatography (HILIC) to electrospray ionization mass spectrometry (ESI-MS) and inductively coupled plasma mass spectrometry (ICP-MS)3. Firstly, different sets of UO₂(peptide) complexes were successfully separated using different polar stationary phases, being the first HILIC separations of UO₂²⁺ complexes reported in the literature. A dedicated method had been developed for identifying the separated peptide complexes online by ESI-MS and simultaneously quantifying them by ICP-MS, based on U quantification using external calibration. The effect of several structural parameters of the peptides, such as the number and position of phosphoserine (pSer) residues but also their cyclic/linear structure, on UO₂²⁺ affinity were determined. Results showed that the tetra-phosphorylated cyclic peptide (pS1368) exhibited the highest affinity for UO₂²⁺ in comparison with its linear homologue and with cyclic peptides containing lower number of pSer, while the position of pSer had very little influence on this affinity. Following the same approach, the selectivity of pS1368 was determined in the presence of endogenous cations as potential competitors in biological media. pS1368 was the most selective towards UO₂²⁺, underlying its potential as a promising decorporating agent of this element in vivo

Published
2023

22. Cytoplasmic aggregation of uranium in human dopaminergic cells after continuous exposure to soluble uranyl at non-cytotoxic concentrations

Author

Carmona, Asuncion, primary, Porcaro, Francesco, additional, Somogyi, Andrea, additional, Roudeau, Stéphane, additional, Domart, Florelle, additional, Medjoubi, Kadda, additional, Aubert, Michel, additional, Isnard, Hélène, additional, Nonell, Anthony, additional, Rincel, Anaïs, additional, Paredes, Eduardo, additional, Vidaud, Claude, additional, Malard, Véronique, additional, Bresson, Carole, additional, and Ortega, Richard, additional

Published
2021
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27. Cytoplasmic aggregation of uranium in human dopaminergic cells after continuous exposure to soluble uranyl at non-cytotoxic concentrations

Author

Carmona, Asuncion, primary, Porcaro, Francesco, additional, Somogyi, Andrea, additional, Roudeau, Stéphane, additional, Domart, Florelle, additional, Medjoubi, Kadda, additional, Aubert, Michel, additional, Isnard, Hélène, additional, Nonell, Anthony, additional, Rincel, Anaïs, additional, Paredes, Eduardo, additional, Vidaud, Claude, additional, Malard, Véronique, additional, Bresson, Carole, additional, and Ortega, Richard, additional

Published
2020
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29. Étude de la spéciation exhaustive des lanthanides par couplage simultané HILIC-ESIMS/ICPMS

Author

Blanchard, Evelyne, Nonell, Anthony, Chartier, Frédéric, rincel, anaïs, Bresson, Carole, Laboratoire de développement Analytique Nucléaire Isotopique et Elémentaire (LANIE), Service d'études analytiques et de réactivité des surfaces (SEARS), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Département de Physico-Chimie (DPC), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay

Subjects
[CHIM.ANAL]Chemical Sciences/Analytical chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

30. Evaluation of superficially and fully porous particles for HILIC separation of lanthanide–polyaminocarboxylic species and simultaneous coupling to ESIMS and ICPMS

Author

Blanchard, Evelyne, Nonell, Anthony, Chartier, Frédéric, Rincel, Anaïs, Bresson, Carole, Laboratoire de développement Analytique Nucléaire Isotopique et Elémentaire (LANIE), Service d'études analytiques et de réactivité des surfaces (SEARS), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Département de Physico-Chimie (DPC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, and Sorbonne Université (SU)

Subjects
[CHIM.ANAL]Chemical Sciences/Analytical chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

32. How Does Iron Storage Protein Ferritin Interact with Plutonium (and Thorium)?

Author

Zurita, Cyril, Tsushima, Satoru, Bresson, Carole, Garcia Cortes, Marta, Solari, Pier Lorenzo, Jeanson, Aurélie, Creff, Gaëlle, and Den Auwer, Christophe

Subjects
FERRITIN, THORIUM, PLUTONIUM, MOLECULAR dynamics, OXIDATION, MOLECULAR structure
Abstract

The impact of the contamination of living organisms by actinide elements has been a constant subject of attention since the 1950s. But to date still little is understood. Ferritin is the major storage and regulation protein of iron in many organisms, it consists of a protein ring and a ferrihydric core at the center. This work sheds light on the interactions of early actinides (Th, Pu) at oxidation state +IV with ferritin and its ability to store those elements at physiological pH compared to Fe. The ferritin–thorium load curve suggests that ThIV saturates the protein (2840 Th atoms per ferritin) in a similar way that Fe does on the protein ring. Complementary spectroscopic techniques (spectrophotometry, infrared spectroscopy, and X‐ray absorption spectroscopy) were combined with molecular dynamics to provide a structural model of the interaction of ThIV and PuIV with ferritin. Comparison of spectroscopic data together with MD calculations suggests that ThIV and PuIV are complexed mainly on the protein ring and not on the ferrihydric core. Indeed from XAS data, there is no evidence of Fe neighbors in the Th and Pu environments. On the other hand, carboxylates from amino acids of the protein ring and a possible additional carbonate anion are shaping the cation coordination spheres. This thorough description from a molecular view point of ThIV and PuIV interaction with ferritin, an essential iron storage protein, is a cornerstone in comprehensive nuclear toxicology. [ABSTRACT FROM AUTHOR]

Published
2021
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33. Development of an HILIC-ESI-MS method for lanthanide speciation in nuclear fuel treatment processes

Author

Blanchard, E., Bresson, Carole, Nonell, Anthony, Martelat, Benoît, Chartier, Fredéric, Laboratoire de développement Analytique Nucléaire Isotopique et Elémentaire (LANIE), Service d'études analytiques et de réactivité des surfaces (SEARS), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Département de Physico-Chimie (DPC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Sorbonne Université (SU), amplexor, amplexor, and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)

Subjects
[PHYS.NUCL] Physics [physics]/Nuclear Theory [nucl-th], [PHYS.NUCL]Physics [physics]/Nuclear Theory [nucl-th], [PHYS.NEXP] Physics [physics]/Nuclear Experiment [nucl-ex], [CHIM.ANAL]Chemical Sciences/Analytical chemistry, speciation analysis, lanthanides, [PHYS.NEXP]Physics [physics]/Nuclear Experiment [nucl-ex], HILIC, [SDE.BE]Environmental Sciences/Biodiversity and Ecology, spent fuel treatment processes, LIT-ESI, ComputingMilieux_MISCELLANEOUS, QqQ-ESI
Abstract

International audience

Published
2017

35. Comparison of a high temperature torch integrated sample introduction system with a desolvation system for the analysis of microsamples through inductively coupled plasma mass spectrometry

Author

Universidad de Alicante. Departamento de Química Analítica, Nutrición y Bromatología, Sánchez, Raquel, Cañabate López, Águeda, Bresson, Carole, Chartier, Frédéric, Isnard, Hélène, Maestre, Salvador E., Nonell, Anthony, Todolí Torró, José Luis, Universidad de Alicante. Departamento de Química Analítica, Nutrición y Bromatología, Sánchez, Raquel, Cañabate López, Águeda, Bresson, Carole, Chartier, Frédéric, Isnard, Hélène, Maestre, Salvador E., Nonell, Anthony, and Todolí Torró, José Luis

Abstract

This work describes for the first time the comparison of the analytical performances obtained with a high temperature torch integrated sample introduction system (hTISIS) against those found with a commercially available desolvation system (APEX) associated with inductively coupled plasma mass spectrometry (ICP-MS). A double pass spray chamber was taken as the reference system. Similar detection limits and sensitivities were obtained in continuous injection mode at low liquid flow rates for the APEX and hTISIS operating at high temperatures. In contrast, in the air-segmented injection mode, the detection limits obtained with hTISIS at high temperatures were up to 12 times lower than those found for the APEX. Regarding memory effects, wash out times were shorter in continuous mode and peaks were narrower in air segmented mode for the hTISIS as compared to the APEX. Non spectral interferences (matrix effects) were studied with 10% nitric acid, 2% methanol, for an ICP multielemental solution and a hydro-organic matrix containing 70% (v/v) acetonitrile in water, 15 mmol L− 1 ammonium acetate and 0.5% formic acid containing lanthanide complexes. In all the cases, matrix effects were less severe for the hTISIS operating at 200 °C and the APEX than for the double pass spray chamber. Finally, two spiked reference materials (sea water and Antartic krill) were analyzed. The hTISIS operating at 200 °C gave the best results compared to those obtained with the APEX and the double pass spray chamber. In conclusion, despite the simplicity of the hTISIS, it provided, at low liquid flow rates, results similar to or better than those obtained with the by other sample introduction systems.

Published
2017

36. Étude de la spéciation exhaustive des lanthanides et des actinides pour les procédés de traitement du combustible nucléaire : approche intégrée par spectrométries de masse

Author

Blanchard, E., Nonell, Anthony, Bresson, Carole, Laboratoire de développement Analytique Nucléaire Isotopique et Elémentaire (LANIE), Service d'études analytiques et de réactivité des surfaces (SEARS), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Département de Physico-Chimie (DPC), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay

Subjects
[CHIM.ANAL]Chemical Sciences/Analytical chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

37. Solvation of Co(III)-cysteinato complexes in water: a DFT-based molecular dynamics study

Author

Spezia, Riccardo, Bresson, Carole, Den Auwer, Christophe, and Gaigeot, Marie-Pierre

Subjects
Density functionals -- Usage, Ligand binding (Biochemistry) -- Analysis, Solvation -- Analysis, Chemicals, plastics and rubber industries
Abstract

Density-functional theory based molecular dynamics studies are conducted to study the solvation of cobalt(III) (Co(III))-cysteinato complexes in water. Cobalt metal being highly toxic is shown to replace the natural metal binding metal, hence modifying the biochemical activity.

Published
2008

38. Introduction of organic/hydro-organic matrices in inductively coupled plasma optical emission spectrometry and mass spectrometry: A tutorial review. Part II. Practical considerations

Author

Universidad de Alicante. Departamento de Química Analítica, Nutrición y Bromatología, Leclercq, Amélie, Nonell, Anthony, Todolí Torró, José Luis, Bresson, Carole, Vio, Laurent, Vercouter, Thomas, Chartier, Frédéric, Universidad de Alicante. Departamento de Química Analítica, Nutrición y Bromatología, Leclercq, Amélie, Nonell, Anthony, Todolí Torró, José Luis, Bresson, Carole, Vio, Laurent, Vercouter, Thomas, and Chartier, Frédéric

Abstract

Inductively coupled plasma optical emission spectrometry (ICP-OES) and mass spectrometry (ICP-MS) are increasingly used to carry out analyses in organic/hydro-organic matrices. The introduction of such matrices into ICP sources is particularly challenging and can be the cause of numerous drawbacks. This tutorial review, divided in two parts, explores the rich literature related to the introduction of organic/hydro-organic matrices in ICP sources. Part I provided theoretical considerations associated with the physico-chemical properties of such matrices, in an attempt to understand the induced phenomena. Part II of this tutorial review is dedicated to more practical considerations on instrumentation, instrumental and operating parameters, as well as analytical strategies for elemental quantification in such matrices. Two important issues are addressed in this part: the first concerns the instrumentation and optimization of instrumental and operating parameters, pointing out (i) the description, benefits and drawbacks of different kinds of nebulization and desolvation devices and the impact of more specific instrumental parameters such as the injector characteristics and the material used for the cone; and, (ii) the optimization of operating parameters, for both ICP-OES and ICP-MS. Even if it is at the margin of this tutorial review, Electrothermal Vaporization and Laser Ablation will also be shortly described. The second issue is devoted to the analytical strategies for elemental quantification in such matrices, with particular insight into the isotope dilution technique, particularly used in speciation analysis by ICP-coupled separation techniques.

Published
2015

39. Introduction of organic/hydro-organic matrices in inductively coupled plasma optical emission spectrometry and mass spectrometry: A tutorial review. Part I. Theoretical considerations

Author

Universidad de Alicante. Departamento de Química Analítica, Nutrición y Bromatología, Leclercq, Amélie, Nonell, Anthony, Todolí Torró, José Luis, Bresson, Carole, Vio, Laurent, Vercouter, Thomas, Chartier, Frédéric, Universidad de Alicante. Departamento de Química Analítica, Nutrición y Bromatología, Leclercq, Amélie, Nonell, Anthony, Todolí Torró, José Luis, Bresson, Carole, Vio, Laurent, Vercouter, Thomas, and Chartier, Frédéric

Abstract

Due to their outstanding analytical performances, inductively coupled plasma optical emission spectrometry (ICP-OES) and mass spectrometry (ICP-MS) are widely used for multi-elemental measurements and also for isotopic characterization in the case of ICP-MS. While most studies are carried out in aqueous matrices, applications involving organic/hydro-organic matrices become increasingly widespread. This kind of matrices is introduced in ICP based instruments when classical “matrix removal” approaches such as acid digestion or extraction procedures cannot be implemented. Due to the physico-chemical properties of organic/hydro-organic matrices and their associated effects on instrumentation and analytical performances, their introduction into ICP sources is particularly challenging and has become a full topic. In this framework, numerous theoretical and phenomenological studies of these effects have been performed in the past, mainly by ICP-OES, while recent literature is more focused on applications and associated instrumental developments. This tutorial review, divided in two parts, explores the rich literature related to the introduction of organic/hydro-organic matrices in ICP-OES and ICP-MS. The present Part I, provides theoretical considerations in connection with the physico-chemical properties of organic/hydro-organic matrices, in order to better understand the induced phenomena. This focal point is divided in four chapters highlighting: (i) the impact of organic/hydro-organic matrices from aerosol generation to atomization/excitation/ionization processes; (ii) the production of carbon molecular constituents and their spatial distribution in the plasma with respect to analytes repartition; (iii) the subsequent modifications of plasma fundamental properties; and (iv) the resulting spectroscopic and non spectroscopic interferences. This first part of this tutorial review is addressed either to beginners or to more experienced scientists who are interested in the

Published
2015

40. Solvation effects on structure and dynamics of Co(III)-cysteine complexes in water : a DFT-based molecular dynamics study

Author

Spezia, Riccardo, Bresson, Carole, Den Auwer, Christope, Gaigeot, Marie-Pierre, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Service de Chimie des Procédés de Séparation (SCPS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Laboratoire de Spéciation des Radionucléides et des Molécules (LSRM), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Laboratoire de Physique Théorique de la Matière Condensée (LPTMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), ToxNucE, and Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)

Subjects
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract

International audience; Structural, dynamical, and vibrational properties of complexes made of metal cobalt(III) coordinated to different amounts of cysteine molecules were investigated with DFT-based Car−Parrinello molecular dynamics (CPMD) simulations in liquid water solution. The systems are composed of Co(III):3Cys and Co(III):2Cys immersed in liquid water which are modeled by about 110 explicit water molecules, thus one of the biggest molecular systems studied with ab initio molecular simulations so far. In such a way, we were able to investigate structural and dynamical properties of a model of a typical metal binding site used by several proteins. Cobalt, mainly a toxicological agent, can replace the natural binding metal and thus modify the biochemical activity. The structure of the surrounding solvent around the metal−ligands complexes is reported in detail, as well as the metal−ligands coordination bonds, using radial distribution functions and electronic analyses with Mayer bond orders. Structures of the Cocysteine complexes are found in very good agreement with EXAFS experimental data, stressing the importance of considering the surrounding solvent in the modeling. A vibrational analysis is also conducted and compared to experiment, which strengthens the reliability of the solvent interactions with the Cocysteine complexes from our molecular dynamics simulations, as well as the dynamics of the systems. From this preliminary analysis, we could suggest a vibrational fingerprint able to distinguish Co(III):2Cys from Co(III):3Cys. Our simulations also show the importance of considering a quantum explicit solvent, as solute-to-solvent proton transfer events have been observed.

Published
2008

41. A combined spectroscopic and theoretical approach to investigate structural properties of Co(II)/Co(III) tris-cysteinato complexes in aqueous mediumw

Author

Bresson, Carole, Spezia, Riccardo, Esnouf, Stéphane, Solari, Pier, Solari, Pier Lorenzo, Coantic, Stéphanie, Auwer, Christophe, CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Laboratoire Analyse, Modélisation et Matériaux pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-CY Cergy Paris Université (CY), Laboratoire des Solides Irradiés (LSI), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Institut de Chimie Séparative de Marcoule (ICSM - UMR 5257), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Spéciation des Radionucléides et des Molécules ( LSRM ), Département de Physico-Chimie ( DPC ), Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement ( LAMBE - UMR 8587 ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université de Cergy Pontoise ( UCP ), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne ( UEVE ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ), Service de Chimie des Procédés de Séparation ( SCPS ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ), Laboratoire de Spéciation des Radionucléides et des Molécules (LSRM), Département de Physico-Chimie (DPC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), and Service de Chimie des Procédés de Séparation (SCPS)

Subjects
Car–Parrinello molecular dynamics, X-ray absorption spectroscopy, Absorption spectroscopy, Extended X-ray absorption fine structure, 010405 organic chemistry, chemistry.chemical_element, General Chemistry, [PHYS.NEXP]Physics [physics]/Nuclear Experiment [nucl-ex], 010402 general chemistry, 01 natural sciences, Catalysis, XANES, 0104 chemical sciences, law.invention, Crystallography, [ PHYS.PHYS.PHYS-CHEM-PH ] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], chemistry, 13. Climate action, law, Octahedral molecular geometry, Materials Chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Electron paramagnetic resonance, Cobalt, ComputingMilieux_MISCELLANEOUS
Abstract

International audience; Physiological and toxicological effects of metallic ions depend on their speciation and on the structure of their associated bioligand complexes. In the field of chemical and/or nuclear toxicological studies, we are investigating cobalt complexes with biorelevant ligands such as amino acids or peptides. The aqueous reaction of cobalt dichloride with an excess of cysteine (Cys, C3H5NSO22−) in a basic medium under an anaerobic atmosphere and subsequent oxidation by O2, afforded the mononuclear complexes Co(II):3Cys and Co(III):3Cys, respectively. A combination of X-ray absorption spectroscopy (XAS) measurements and Car-Parrinello molecular dynamics (CPMD) simulations allowed us to assess structural features of the already explored Co(III):3Cys complex. Inclusion of the temperature effects in the CPMD calculations gives an implicit access to disorder effects in the extended X-ray absorption fine structure (EXAFS) equation. The very good agreement between the measured and the simulated data showed the accuracy of these models provided by CPMD. The present investigation is completed by new UV-visible, X-ray absorption near edge structure (XANES) and electron paramagnetic resonance (EPR) data of Co(II):3Cys. These data are consistent with a Co(II) high-spin d7 complex in a distorted octahedral geometry. This work contributes to the knowledge of topics such as metal–bioligand interaction which is of major interest in the field of bioinorganic chemistry.

Published
2007

42. X-ray absorption spectroscopy investigations on radioactive matter using MARS beamline at SOLEIL synchrotron

Author

LLorens, Isabelle, primary, Solari, Pier Lorenzo, additional, Sitaud, Bruno, additional, Bes, René, additional, Cammelli, Sebastiano, additional, Hermange, Hervé, additional, Othmane, Guillaume, additional, Safi, Sami, additional, Moisy, Philippe, additional, Wahu, Sandrine, additional, Bresson, Carole, additional, Schlegel, Michel L., additional, Menut, Denis, additional, Bechade, Jean-Luc, additional, Martin, Philippe, additional, Hazemann, Jean-Louis, additional, Proux, Olivier, additional, and Den Auwer, Christophe, additional

Published
2014
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47. The diastereoisomeric forms of a mononuclear Ru(II) complex bearing a bis-phenanthroline Tröger's base analogue

Author

Bresson, Carole, Luhmer, Michel, Demeunynck, M, Kirsch-De Mesmaeker, Andrée, Pierard, Frédéric, Bresson, Carole, Luhmer, Michel, Demeunynck, M, Kirsch-De Mesmaeker, Andrée, and Pierard, Frédéric

Abstract

The synthesis of a novel completely asymmetric mononuclear complex of ruthenium(II) bearing a chiral bis-phenanthroline Tröger’s base ligand 1 (TBphen2) is reported. The diastereoisomeric forms of [Ru(phen)2TBphen2]2+ (ΔS/ΛR=rac-2a and ΛS/ΔR=rac-2b) were separated through crystallization. A complete structure elucidation of the diastereoisomers in solution, including chirality assignment, was achieved by 1D and 2D NMR techniques. Photophysical characterization revealed no significant differences in the emission properties of rac-2a and rac-2b that closely resemble those of [Ru(phen)3]2+. Structural elucidation by 1H NMR and stereochemistry assignment of the diastereoisomeric forms of a novel Ru(II) complex bearing a chiral ‘V’-shaped Trogër’s base is reported, info:eu-repo/semantics/published

Published
2004

49. Comparison of the NMR enantiodifferentiation of a chiral ruthenium(II) complex of C2 symmetry using the TRISPHAT anion and a lanthanide shift reagent

Author

Bruylants, Gilles, Bresson, Carole, Boisdenghien, Arnaud, Pierard, Frédéric, Kirsch-De Mesmaeker, Andrée, Lacour, Jérome, Bartik, Kristin, Bruylants, Gilles, Bresson, Carole, Boisdenghien, Arnaud, Pierard, Frédéric, Kirsch-De Mesmaeker, Andrée, Lacour, Jérome, and Bartik, Kristin

Abstract

The tris[tetrachlorobenzenediolato]phosphate(v) anion (TRISPHAT) is known to be an efficient NMR chiral shift agent for various chiral cationic species. Here we compare the efficiency of TRISPHAT and of a chiral lanthanide shift reagent for the determination of the enantiomeric purity of the chiral building block [Ru(phen)[2]PY[2]][2][+] which possesses C[2] symmetry. We also discuss our results in terms of the geometry of interaction between the Ru(II) complex and the TRISPHAT anion., info:eu-repo/semantics/published

Published
2003

50. Cobalt distribution in keratinocyte cells indicates nuclear and perinuclear accumulation and interaction with magnesium and zinc homeostasis

Author

Ortega, Richard, primary, Bresson, Carole, additional, Fraysse, Aurélien, additional, Sandre, Caroline, additional, Devès, Guillaume, additional, Gombert, Clémentine, additional, Tabarant, Michel, additional, Bleuet, Pierre, additional, Seznec, Hervé, additional, Simionovici, Alexandre, additional, Moretto, Philippe, additional, and Moulin, Christophe, additional

Published
2009
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