Search results for "proton"

Selective derivatisation of resorcarenes. Part 5. Acylation of tetrabenzoxazine derivatives

2000

The reaction of the tetrabenzoxazines 2 with acetic anhydride under mild conditions leads selectively and exclusively to the tetraamides 3 in which the oxazine rings are opened; their structure was deduced from their 1H NMR spectra and confirmed for one example by an X-ray single crystal structure analysis; acylation of the hydroxy groups was not observed.

A quantum mechanics/molecular mechanics study of the acylation reaction of TEM1 β-lactamase and penicillanate

2000

The acylation step in β-lactamase catalyzed hydrolysis of β-lactams has been explored by means of a quantum mechanics/molecular mechanics approach (AM1/CHARMM). The TEM1 enzyme, a class A β-lactamase, and the penicillanate constitute the system employed in our study. The entire molecular system is divided into a quantum and a classical region: the quantum part is composed by the substrate, the serine Ser70 and the essential moieties of key active site residues, Lys73, Ser130 and Glu166, as well as a water molecule present in the active site region, while the classical part is formed by the remaining residues and structural waters of the enzyme. In particular, the sequence of steps proposed …

ChemInform Abstract: One-Pot Synthesis of Polysubstituted Indolizines by an Addition/Cycloaromatization Sequence.

2013

Indolizines carrying various substituents in positions 5-8 were obtained from readily available 2-(1H-pyrrol-1-yl)nitriles and α,β-unsaturated ketones or aldehydes in a one-pot procedure. Michael addition of the deprotonated aminonitriles to the acceptors followed by acid-catalyzed electrophilic cyclization produces 5,6-dihydroindolizine-5-carbonitriles. From these stable intermediates, substituted indolizines were obtained via base-induced dehydrocyanation.

Highly stereoselective tandem aza-Michael addition-enolate protonation to form partially modified retropeptide mimetics incorporating a trifluoroalan…

2003

Tissue characterization of benign brain tumors: Use of NMR-tissue parameters

1988

Abstract To evaluate the potentials of NMR tissue parameters for tissue characterization we investigated 68 patients with benign brain tumors. Tissue parameters were accurately measured by a recently developed interlaced triple sequence. Each individual tumor was characterized by a set of three numbers (relaxation times T 1 and T 2 and proton density Rho). Different tumors exhibited significant overlaps of the three tissue parameters. Therefore a reliable prediction of the histological diagnosis based on the quantitative analysis of tissue parameters alone was not possible. T 2 -prolongation correlated well with water content and “regressive changes” in meningiomas and neuromas.

Coordination properties of adenosine-5'-monophosphate and related ligands towards Me2Sn(IV)2+ in aqueous solution.

2002

Abstract The coordination of Me 2 Sn(IV) 2+ to adenosine-5′-monophosphate (AMP) and the related compounds d -ribose-5-phosphate (R5P), d -glucose-1-phosphate (G1P) and d -glucose-6-phosphate (G6P) in aqueous solution was investigated by means of potentiometric titration, and 1 H-, 31 P-NMR and Mossbauer spectroscopic methods in the pH range 2–11 ( I =0.1 M NaClO 4 , 298 K). The complex of AMP and Me 2 Sn(IV) 2+ precipitated at low pH was characterised by elemental analysis, FT-IR and Mossbauer spectroscopic methods. From a comparison of the p K values obtained in the presence and absence of metal ion and the stability constants for the different systems, the coordination of {N} is excluded,…

Microscopic Insights into the Fluorite/Water Interfaces from Vibrational Sum Frequency Generation Spectroscopy

2016

Water/mineral interfaces are central to a wide range of environmental and technological processes. In this report we provide a quantitative, molecular-level understanding of the CaF2/water interface using Density Functional Theory-based molecular dynamics simulations. In particular through the comparison of calculated Vibrational Sum Frequency Generation spectra to the experimental ones, we give a structural characterisation of the interface at different pH. At low pH, the surface is positively charged, causing a substantial degree of water ordering. Our results suggest that the surface charge originates from the dissolution of fluoride ions of the topmost layer, rather than from proton ads…

Application of 1H NMR-based serum metabolomic studies for monitoring female patients with rheumatoid arthritis

2015

AbstractRheumatoid arthritis is a chronic autoimmune-based inflammatory disease that leads to progressive joint degeneration, disability, and an increased risk of cardiovascular complications, which is the main cause of mortality in this population of patients. Although several biomarkers are routinely used in the management of rheumatoid arthritis, there is a high demand for novel biomarkers to further improve the early diagnosis of rheumatoid arthritis, stratification of patients, and the prediction of a better response to a specific therapy.In this study, the metabolomics approach was used to provide relevant biomarkers to improve diagnostic accuracy, define prognosis and predict and mon…

Metabolite identification in human liver needle biopsies by high-resolution magic angle spinning1H NMR spectroscopy

2006

High-resolution magic angle spinning (HR-MAS) 1 H NMR spectroscopy of intact human liver needle biopsies has not been previously reported. HR-MAS NMR spectra collected on 17 specimens with tissue amounts between � 0.5 and 12 mg showed very good spectral resolution and signal-to-noise ratios. One-dimensional 1 H spectra revealed many intense signals corresponding to cellular metabolites. In addition, some high molecular weight metabolites, such as glycogen and mobile fatty acids, could be observed in some spectra. Resonance assignments for 22 metabolites were obtained by combining the analysis of three different types of 1D 1 H spectral editing, such as T2 filtering or the nuclear Overhauser…

Proton pump inhibitors increase risk of bone fractures in men with cirrhosis: a population-based study

2020

Bone fractures are a frequent complication in patients with cirrhosis. Proton pump inhibitors (PPIs) are among the most frequently prescribed medications and may impair bone quality and quantity.To investigate whether PPI use predisposes patients with cirrhosis to bone fractures.We performed a population-based case-control study exploring a sample of patients with cirrhosis derived from the Disease Analyzer database. In total, 1795 cirrhotic patients with fractures were compared to 10 235 cirrhotic patients without fractures. PPI use overall and the cumulative PPI dose 5 years prior to the index date were analysed. To estimate the association between PPI use and fractures, logistic regressi…