Opportunities given by density functional theory in pathological calcifications

Tielens, Frederik; Vekeman, Jelle; Bazin, Dominique; Daudon, Michel

doi:10.5802/crchim.78

Cited by 8 publications

(9 citation statements)

References 82 publications

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“…For this particular phase, second-order quadrupolar broadening is efficiently suppressed at 20 T, leading directly to δ iso ( 43 Ca) = −0.1 ppm. This value is slightly different from the one reported by Wong et al (2006; i.e., −4.2 ppm). Such a discrepancy can be attributed to a difference in chemical shift referencing (Gervais et al, 2008).…”

Section: Natural Abundance 4ca Solid-state Nmr Experimentscontrasting

confidence: 85%

“…Additional 31 P MAS NMR studies provided further insight into the composition of the low-level phosphates which are ubiquitous and difficult to characterize in KSs. The development of solid-state NMR, in combination with modern computational DFT and machine learning approaches, would be able to characterize the complex heterogeneous biomaterials such as KSs without ambiguity (Tielens et al, 2021). As part of on-going studies building on the observations here, systematic NMR studies of a large range of KSs from the Tenon Hospital's collection is being undertaken to develop new diagnosis NMR approaches that could impact on developing novel treatments.…”

Section: Discussionmentioning

confidence: 99%

“…Such a discrepancy can be attributed to a difference in chemical shift referencing (Gervais et al, 2008). The associated quadrupolar parameters for COT (Wong et al, 2006) were C Q = 1.55 MHz, η Q = 0.72. C Q is probably overestimated, as such a value would definitely produce second-order quadrupolar broadening under MAS at 20.0 T (see above the quadrupolar parameters for COM).…”

Section: Natural Abundance 4ca Solid-state Nmr Experimentsmentioning

confidence: 98%

“…The first contributions related to the study of synthetic calcium oxalates hydrates by 43 Ca MAS NMR spectroscopy were proposed by Wong et al (2006) for COT and by Bowers and Kirkpatrick (2011) for the three hydrated phases. The latter claimed that the COM line shape could be attributed to an averaged Gaussian signal due to a local disorder in the structure (Tazzoli and Domeneghetti, 1980).…”

Section: Natural Abundance 4ca Solid-state Nmr Experimentsmentioning

confidence: 99%

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

et al. 2021

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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 Fourier transform infrared (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 multidimensional solid-state NMR methodologies to study the complex chemical and structural properties characterizing 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 magic angle spinning (MAS) NMR approach adopted investigates the 1H, 13C, 31P and 31P 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 the 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, multitechnique approaches to generate effective outcomes.

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Section: Natural Abundance 4ca Solid-state Nmr Experimentscontrasting

confidence: 85%

Section: Discussionmentioning

confidence: 99%

Section: Natural Abundance 4ca Solid-state Nmr Experimentsmentioning

confidence: 98%

Section: Natural Abundance 4ca Solid-state Nmr Experimentsmentioning

confidence: 99%

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

et al. 2021

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“…The theoretical chemistry-based computations applied on systems of interest by the clinician are still scarce, but some methods can be used already. Especially, on biological mineralisation samples some work has been performed [45][46][47][48].…”

Section: Computational Tools For the Computation Of Xps Spectra: Firs...mentioning

confidence: 99%

Peculiar opportunities given by XPS spectroscopy for the clinician

Brigiano¹,

Bazin²,

Tielens³

2022

Comptes Rendus. Chimie

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X-ray Photoelectron Spectroscopy (XPS) constitutes an elegant way to describe the chemical characteristics of the surface of biological materials. It is thus a unique approach to decipher the interaction between biological materials and tissues. In the case of medical implants, it is thus possible to understand its biocompatibility as well as its integration in the body which can be wanted in the case of prothesis or avoided in the case of JJ-stents. More precisely, XPS can bring valuable information of the interaction between physiological calcification (here bone) and the prosthesis as well as the interaction between pathological calcifications (lithiasis) and the JJ-stent. This mini overview is dedicated to two communities, the physical chemists and the clinicians. In the first part of this overview, after an introduction on the basic principles of XPS, we focus on the theoretical techniques adopted for the computation of XPS spectra of materials.The second part, dedicated to clinicians, describes the use of XPS for the characterization of biological materials. We report which kind of chemical information can be gained by this surfacesensitive technique and how this information has a relevant impact on medical applications.Through different examples, we show that XPS is a strong and very useful tool, and thus receiving a crucial place in medical research.

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Crystalline structures of l-cysteine and l-cystine: a combined theoretical and experimental characterization

Hessou

Colombo

et al. 2022

Amino Acids

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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.

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Opportunities given by density functional theory in pathological calcifications

Cited by 8 publications

References 82 publications

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

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

Peculiar opportunities given by XPS spectroscopy for the clinician

Crystalline structures of l-cysteine and l-cystine: a combined theoretical and experimental characterization

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