TETRATHIAFULVALENE S-OXIDE: A FATAL “DONOR IMPURITY” IN THE ORGANIC METAL TTF-TCNQ

Abstract

Tetrathiafulvalene S-oxide (TTF-ox) was first detected by mass spectrometry in samples of Tetrathiafulvalene (TTF) which had been exposed to oxygen. Pure TTF-ox was prepared by peracid oxidation of TTF and isolated as a relativly stable solid. Physical data will be presented.     

Synthesis and characterization of new selective Zn fluorescent probes for functionalization: in vitro Cell imaging applications

Herein the synthesis and characterization of new, lipophilic highly Zn²⁺-selective fluorescent probes are reported. High affinity for zinc (K_d 1.1–8.0 nM) over other biologically relevant metals and mixtures of metals was observed. Excitation at 360 nm afforded an emission spectrum with maximum at 530 nm for the zinc bound complex. The linear relationship between fluorescence intensity and zinc concentration indicates that FZnA-probes can be used for quantification. The probes have been synthesized in 28–45% overall yield and the feasibility for further functionalization with biologically relevant side chains has been demonstrated. In vitro studies using PC12 cells and 10 μM of one of the novel probes (FZnA-Ada) visualized endogenous labile Zn²⁺ after 45 min incubation time.     

Analysis of Crude Oils by Frequency Domain Spectroscopy—Effect of Composition and Physical Properties on Conductivity and Dielectric Response

The dielectric properties and the composition of fourteen light to heavy crude oils have been analyzed. Frequency domain spectroscopy (FDS) has been used in order to determine their dielectric response in the frequency range 0.01 to 1000 Hz. For all the crude oils, over the whole frequency range under study, dielectric loss, ?″, shows a linear dependence of frequency indicating a pure direct current (DC) conductivity. As temperature is gradually increased, the dielectric loss, ?″, increases as well, showing a strong temperature dependence. The storage modulus, ?′, shows an explicit behaviour at low frequency that could be due to adsorption of oil components onto the electrodes. We tried to correlate some physical and chemical properties (density, viscosity, SARA, TAN, water content) of the studied crude oils with their conductivity measured at various temperatures. No correlation was found and different hypothesis are suggested by the authors to explain this phenomenon.     

On Resin Modification of Monosaccharides

Ellman's dihydropyran resin was used for selective protection of monosaccharide thioglycosides and glycosides. Following on‐resin acylation and subsequent cleavage of the polymer‐bound intermediates, product components having selectively unblocked hydroxyl functions could be obtained.      

Facile One‐Step Syntheses of Modified O‐Glycoprotein Galβ1‐3GalNAc Structures by Transglycosylation Employing Three β‐Galactosidases from Bovine Testes,Xanthomonas manihotis,and Bacillus circulans *

Natural O‐glycoproteins such as the Thomsen‐Friedenreich antigen or gangliosides contain the motif Galβ1‐3GalNAc as an important disaccharide with significant biologic activity. The arrangement of spatial functionalities in this structure are of particular interest with regard to the development of potential leads en route to pharmaceuticals. Therefore, it was desired to obtain access to a range of modified derivatives of the aforementioned motif paying particular attention to introducing specific deoxy functions instead of hydroxyl groups.     

Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D2 receptor

Prediction of 3D structures of membrane proteins, and of G-protein coupled receptors (GPCRs) in particular, is motivated by their importance in biological systems and the difficulties associated with experimental structure determination. In the present study, a novel method for the prediction of 3D structures of the membrane-embedded region of helical membrane proteins is presented. A large pool of candidate models are produced by repacking of the helices of a homology model using Monte Carlo sampling in torsion space, followed by ranking based on their geometric and ligand-binding properties. The trajectory is directed by weak initial restraints to orient helices towards the original model to improve computation efficiency, and by a ligand to guide the receptor towards a chosen conformational state. The method was validated by construction of the β₁ adrenergic receptor model in complex with (S)-cyanopindolol using bovine rhodopsin as template. In addition, models of the dopamine D₂ receptor were produced with the selective and rigid agonist (R)-N-propylapomorphine ((R)-NPA) present. A second quality assessment was implemented by evaluating the results from docking of a library of 29 ligands with known activity, which further discriminated between receptor models. Agonist binding and recognition by the dopamine D₂ receptor is interpreted using the 3D structure model resulting from the approach. This method has a potential for modeling of all types of helical transmembrane proteins for which a structural template with sequence homology sufficient for homology modeling is not available or is in an incorrect conformational state, but for which sufficient empirical information is accessible.     

Discovery and validation of urinary exposure markers for different plant foods by untargeted metabolomics

While metabolomics is increasingly used to investigate the food metabolome and identify new markers of food exposure, limited attention has been given to the validation of such markers. The main objectives of the present study were to (1) discover potential food exposure markers (PEMs) for a range of plant foods in a study setting with a mixed dietary background and (2) validate PEMs found in a previous meal study. Three-day weighed dietary records and 24-h urine samples were collected three times during a 6-month parallel intervention study from 107 subjects randomized to two distinct dietary patterns. An untargeted UPLC-qTOF-MS metabolomics analysis was performed on the urine samples, and all features detected underwent strict data analyses, including an iterative paired t test and sensitivity and specificity analyses for foods. A total of 22 unique PEMs were identified that covered 7 out of 40 investigated food groups (strawberry, cabbages, beetroot, walnut, citrus, green beans and chocolate). The PEMs reflected foods with a distinct composition rather than foods eaten more frequently or in larger amounts. We found that 23 % of the PEMs found in a previous meal study were also valid in the present intervention study. The study demonstrates that it is possible to discover and validate PEMs for several foods and food classes in an intervention study with a mixed dietary background, despite the large variability in such a dataset. Final validation of PEMs for intake of foods should be performed by quantitative analysis.