Search results for "Spectroscopy"
showing 10 items of 10293 documents
Investigations concerning the COX/5-LOX inhibiting and hydroxyl radical scavenging potencies of novel 4,5-diaryl isoselenazoles
2007
The aim of this study was to investigate 4,5-diaryl isoselenazoles as multiple target non-steroidal anti-inflammatory drugs (MTNSAIDs) which can intervene into the inflammatory processes via different mechanisms of action creating a new class of compounds. Here we describe the synthesis of COX/LOX inhibitors which additionally reduce the level of reactive oxygen species, such as hydroxyl radicals which are well known for supporting inflammation processes in Parkinson's disease, Alzheimer's disease and rheumatoid arthritis.
Discovery of 5-benzyl-3-phenyl-4,5-dihydroisoxazoles and 5-benzyl-3-phenyl-1,4,2-dioxazoles as potent firefly luciferase inhibitors.
2013
Luciferase reporter assays are commonly used in high-throughput screening methods. Here, we report new firefly luciferase (FLuc) inhibitors based on 5-benzyl-3-phenyl-4,5-dihydroisoxazoles and 5-benzyl-3-phenyl-1,4,2-dioxazoles, which showed up as "false positives" in a luciferase reporter gene-based assay for nuclear receptor antagonists. The inhibition was shown to be noncompetitive for both natural enzyme substrates (d-luciferin and ATP) and selective to FLuc and proven to arise from a direct interaction between the enzyme and the inhibitor. Of the 63 evaluated compounds, 28 showed significantly better inhibition potency than the well-known inhibitor resveratrol (IC(50) = 59 nM), with fi…
Disorder in the crystals of trans-4-fluoroazoxybenzene. Synthesis, spectral properties, crystal structures and DFT calculations
2005
Abstract Two crystals of trans-4-fluoroazoxybenzene were obtained using two different methods. Oxidation of 4-fluoroazobenzene provided crystals of trans-4-fluoroazoxybenzene (I) consisting of two isomers; 51% α (ONN) and 49% β (NNO) isomer. From trans-amino-azoxybenzenes in Schiemann reaction it were obtained crystals of trans-4-fluoro-NNO-azoxybenzenes (II, β isomer) containing 4.7% of the α-isomer according to the HPLC analysis. The crystal structures of I and II were determined by the X-ray diffraction method. In the crystal I two nitrogen atoms of azoxy bridge and fluorine atom are disordered. In the crystal II, there are two independent molecules of trans-4-fluoroazoxybenzene; the mol…
Metabolomics of Human Amniotic Fluid and Maternal Plasma during Normal Pregnancy
2016
Metabolic profiles of amniotic fluid and maternal blood are sources of valuable information about fetus development and can be potentially useful in diagnosis of pregnancy disorders. In this study, we applied 1H NMR-based metabolic profiling to track metabolic changes occurring in amniotic fluid (AF) and plasma (PL) of healthy mothers over the course of pregnancy. AF and PL samples were collected in the 2nd (T2) and 3rd (T3) trimester, prolonged pregnancy (PP) until time of delivery (TD). A multivariate data analysis of both biofluids reviled a metabolic switch-like transition between 2nd and 3rd trimester, which was followed by metabolic stabilization throughout the rest of pregnancy proba…
Observation of an Excited $B^{\pm}_c$ Meson State with the ATLAS Detector
2014
A search for excited states of the B±c meson is performed using 4.9 fb-1 of 7 TeV and 19.2 fb-1 of 8 TeV pp collision data collected by the ATLAS experiment at the LHC. A new state is observed through its hadronic transition to the ground state, with the latter detected in the decay B±c→J/ψπ±. The state appears in the m(Bc±π+π-)-m(Bc±)-2m(π±) mass difference distribution with a significance of 5.2 standard deviations. The mass of the observed state is 6842±4±5 MeV, where the first error is statistical and the second is systematic. The mass and decay of this state are consistent with expectations for the second S-wave state of the B±c meson, B±c(2S).
Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods
2017
Abstract (Z)-N-methyl-C-4-substituted phenyl nitrones –O+N(Me)=C(H)R (Z-2a R = 4-ClC6H4, Z-2b R = 4-NO2C6H4, Z-2c R = 4-CH3OC6H4) were synthesized and characterized by elemental analyses, FTIR, 1H, 13C and DEPT-135 NMR spectroscopy and also by single crystal X-ray diffraction (in the case of Z-2a and Z-2b). The geometries of the nitrone molecules Z-2a, Z-2b and Z-2c and their E-isomers; (E)-N-methyl-C-4-chlorophenyl nitrone E-2a, (E)-N-methyl-C-4-nitrophenyl nitrone E-2b and (E)-N-methyl-C-4-methoxyphenyl nitrone E-2c were optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The theoretical vibrational frequencies obtained by DFT calculations are in go…
Bile acid–cysteamine conjugates: Structural properties, gelation, and toxicity evaluation
2011
Abstract Design, synthesis, and characterization of six novel bile acid–cysteamine conjugates together with investigation of their structural studies, gelation properties, and preliminary toxicity evaluation, are reported. Solid state properties of selected compounds were studied by means of X-ray diffraction and 13C CPMAS NMR spectroscopy. N-(2-thioethyl)-3α,7α,12α-trihydroxy-5β-cholan-24-amide was shown to exhibit (pseudo)polymorphism, and a single crystal structure of its non-stoichiometric hydrate is reported herein. Cholyl and dehydrocholyl derivatives bearing three functionalities in their steroidal backbone were shown to undergo self-assembly leading to gelation in certain organic so…
Many-body perturbation theory calculations using the yambo code
2019
Abstract yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon i…
SANIST: optimization of a technology for compound identification based on the European Union directive with applications in forensic, pharmaceutical …
2016
Electrospray Ionization and collision induced dissociation tandem mass spectrometry are usually employed to obtain compound identification through a mass spectra match. Different algorithms have been developed for this purpose (for example the nist match algorithm). These approaches compare the tandem mass spectra of the unknown analyte with the tandem mass spectra spectra of known compounds inserted in a database. The compounds are usually identified on the basis of spectral match value associated with a probability of recognition. However, this approach is not usually applied to multiple reaction monitoring transition spectra achieved by means of triple quadrupole apparatus, mainly due to…
Identification of passive layers on Co in Alkaline solutions by photocurrent spectroscopy
2005
The photoelectrochemical behavior of passive films on Co has been studied as a function of the polarizing voltage and electrolyte composition. Passive layers formed at 0 V (standard hydrogen electrode, SHE) in 0.1 M NaOH consisted of Co(OH) 2 , whose bandgap value has been found to be 1.85 eV. Higher bandgap values (2.75 eV) have been measured for passive films formed in borate buffer at 0 V (SHE), which are mainly consist of CoO. The Eg values have been related to the film composition on the basis of a correlation between the bandgap of passive films and the electronegativity of their constituents.