The spatial magnetic properties (Through Space NMR Shieldings - TSNMRS) of the antiaromatic 9-oxaanthracene anion 12- and of the corresponding 9-dimeric dianion 112- have been calculated by the GIAO perturbation method employing the Nucleus Independent Chemical Shift (NICS) concept and visualized as Iso-Chemical-Shielding Surfaces (ICSS) of various size and direction. ...

Taking direction well: Substituted phenylalanine derivatives were prepared by CH bond functionalization. The syntheses are highly convergent and employ an N-phthaloylalanine with a 2-thiomethylaniline directing group. The use of an 8-aminoquinoline directing group allows for the diarylation of methyl and the diastereoselective arylation of methylene groups.

In the title compound, C(19)H(18)ClN(3)O(3), the r.m.s. deviation through the 23 non-H and non-meth-oxy atoms is 0.088 Å, indicating a planar mol-ecule with the exception of the meth-oxy groups. One meth-oxy group, surrounded on either side by the other meth-oxy groups, is almost normal to the benzene ring to which it ...

Each mol-ecule of the title compound, C(12)H(18)N(4)O(6), is located on an inversion centre at the mid-point of the central N-N bond. The azo groups C=N of the Schiff base group have an E conformation and the azo groups in the oxime C=N-O groups have a Z conformation. O-H⋯O hydrogen bonds ...

We present the results of molecular dynamics simulation of crystal nucleation in a supercooled Lennard-Jones liquid. Temperature and baric dependences of the nucleation rate, the Zeldovich factor, nucleus size diffusion coefficient, the radius, and the pressure in a critical crystal nucleus are defined in computer simulation. The data obtained have ...

In the title mol-ecule, C(6)H(4)N(2)O(7), the two nitro groups are tilted with respect to the aromatic ring by 11.2 (1) and 10.9 (1)°. All three hy-droxy groups are involved in the formation of bifurcated intra- and inter-molecular O-H⋯O hydrogen bonds. The crystal packing exhibits short O⋯O distances of 2.823 (2) Å between two O ...

In the title compound, C(20)H(18)N(2)O(3), the C=C bond of the acrylonitrile group that links the indole and the 3,4,5-trimeth-oxy-phenyl rings has Z geometry, with dihedral angles between the plane of the acrylonitrile unit and the planes of the benzene and indole ring systems of 21.96 (5) and 38.94 (7)°, respectively. The acrylonitrile ...

In the title quinazolin-4-one derivative, C(23)H(18)N(2)O(3), both the benzoate [dihedral angle = 79.99 (6)°] and the 2-tolyl [89.02 (7)°] groups are close to orthogonal to the central fused ring system. Both aryl groups are orientated towards the quinazolin-4-one-bound methyl group. In the crystal, mol-ecules are connected into a three-dimensional architecture by C-H⋯O, ...

Aim of the present study was to obtain novel α(2)-adrenoreceptor (α(2)-AR) antagonists, possibly endowed with subtype-selectivity. Therefore, inspired by the non subtype-selective α(2)-AR antagonist idazoxan, we designed 1,4-dioxane derivatives bearing an aromatic area in position 5 or 6 and the imidazoline nucleus in position 2. Among the novel molecules 1-6, ...

As part of our NMR structure determination of the Human S100A1, we report nearly complete NMR chemical shift assignments for the (1)H, (13)C and (15)N nuclei.

As part of an ongoing research project on Senna and Cassia species, five new pyridine alkaloids, namely, 12'-hydroxy-7'-multijuguinol (1), 12'-hydroxy-8'-multijuguinol (2), methyl multijuguinate (3), 7'-multijuguinol (4), and 8'-multijuguinol (5), were isolated from the leaves of Senna multijuga (syn. Cassiamultijuga). Their structures were elucidated on the basis of spectroscopic data analysis. ...

The central ring of the title compound, C(28)H(32)N(2)O(3), exists in a chair conformation with an equatorial disposition of all the alkyl and aryl groups on the heterocycle. The para-anisyl groups on both sides of the secondary amino group are oriented at an angle of 54.75 (4)° with respect to each other. ...

In the course of efforts to develop 17β-estradiol-linked to anticancer agents targeting estrogen-dependent tissue, we identified three estradiol-linked platinum(II) complex analogs to cisplatin (E-CDDP) derivatives namely: VP-128 (1), CD-38 (2) and JMP-39 (3) that exhibit potent in vitro and in vivo (for derivative VP-128) activity along with interaction with the estrogen receptor ...

Hydrogen sulfide (H(2)S) has been shown to affect gastrointestinal (GI) motility and signaling in mammals and O(2)-dependent H(2)S metabolism has been proposed to serve as an O(2) 'sensor' that couples hypoxic stimuli to effector responses in a variety of other O(2)-sensing tissues. The low P(O2) values and high H(2)S concentrations ...

This study examined the effect of the cross-linking with riboflavin-ultraviolet A (UVA) irradiation on the chemical bonds and ultrastructural changes of human sclera tissues using Raman spectroscopy and atomic force microscopy (AFM). Raman spectroscopy of the normal and cross-linked human sclera tissue revealed different types of the riboflavin-UVA and collagen ...

The palisade vessels present at the distal end of the esophagus are considered to be a landmark of the esophagogastric junction and indispensable for diagnosis of columnar-lined esophagus on the basis of the Japanese criteria. Here we clarified the features of normal palisade vessels at the esophagogastric junction using magnifying ...

1H HR MAS NMR spectroscopy was applied to apple tissue samples deriving from 3 different cultivars. The NMR data were statistically evaluated by analysis of variance (ANOVA), principal component analysis (PCA), and partial least squares-discriminant analysis (PLS-DA). The intra-apple variability of the compounds was found to be significantly lower than ...

Hydrogen sulfide (H(2)S) is a volatile gas of considerable interest as a physiologically relevant signaling molecule, but this volatility has typically been overlooked in the context of biological experiments. We examined volatility of 10 and 100μM H(2)S (Na(2)S·9H(2)O) in real time with polarographic electrodes in three commonly employed experimental apparatuses: ...

The hierarchically structured mesoporous LiMn(2)O(4) (LMO) nanospheres were synthesized using a template-free self-assembly process that was coupled with ultrasound (U). The ultrasound technique suggested here is very powerful for controlling an ordered nanostructure and improving crystallinity with large single-crystalline domains. Owing to the hierarchical mesoporous structure and high crystallinity, U-LMO ...

An immunizing hapten (4-(carboxymethoxy)phenyl)bis(4-(diethylamino)phenyl)methylium for brilliant green (BG), a triphenylmethane dye with a potential illegal use in fish feeding, was synthesized and used to produce polyclonal antibody (PcAb) against BG. Unexpectedly, the obtained PcAb showed high cross-reactivity (CR) to malachite green (MG) and crystal violet (CV) in an indirect competitive ...

Porogen leaching is a widely used and simple technique for the creation of porous scaffolds in tissue engineering. Sodium chloride (NaCl) is the most commonly used porogen, but the current grinding and sieving methods generate salt particles with huge size variations and cannot generate porogens in the submicron size range. ...

Abstract Objective: To evaluate if the use of an indirect braces bonding protocol for localized enamel etching and adhesive application could help reduce plaque accumulation and demineralization around the brackets compared with a conventional direct-bonding technique. Materials and Methods: Thirty patients were bonded with a split-mouth approach: two randomly selected ...

INTRODUCTION: To explore the possible use of positron emission tomography (PET) probes for imaging of I(2)-imidazoline receptors (I(2)Rs) in peripheral tissues, we labeled two new I(2)R ligands, 2-[2-(o-tolyl)vinyl]-4,5-dihydro-1H-imidazole (K(i) for I(2)Rs, 3.7 nM) and 2-[2-(o-tolyl)ethyl]-4,5-dihydro-1H-imidazole (K(i) for I(2)Rs, 1.7 nM) with (11)C ([(11)C]metrazoline and [(11)C]TEIMD), respectively, and evaluated these ligands ...

Titanium and zirconium are biomaterials that present a layer of titanium dioxide (TiO(2) ) or zirconium dioxide (ZrO(2) ). As a result of corrosion, microparticles can be released into the bioenvironment, and their effect on tissues is seemingly associated with differences in the physicochemical properties of these metals. The aim ...

Longitudinal (T(1)) and effective transverse (T(2)*) magnetic resonance (MR) relaxation times provide noninvasive measures of tissue oxygenation. The objective for this study was to quantify independent effects of inhaled O(2) and CO(2) on normal tissue T(1) and T(2)* in rabbit liver, kidney, and paraspinal muscle. Three gas challenges (100% O(2), ...

Vibrational spectroscopy techniques can be applied to identify a susceptibility-to-adenocarcinoma biochemical signature. A sevenfold difference in incidence of prostate adenocarcinoma (CaP) remains apparent amongst populations of low- (e.g. India) compared with high-risk (e.g. UK) regions, with migrant studies implicating environmental and/or lifestyle/dietary causative factors. This study set out to determine ...

Older people who remain reasonably well may wish to maintain or enhance their dental and oral appearance, preferably at minimal biologic and financial costs. Bleaching and bonding represents a very good treatment option and a sensible strategy for this group. Bleaching addresses the discoloration, while direct composite bonding can improve ...

The effect of hygienization (70°C, 60min) and ultrasound (6000±500kJ/kg total solids (TS)) pre-treatments on hydrolysis and biological methane (CH(4)) potential (BMP) of dairy cattle slurry was studied. The BMP of the untreated slurry (control) was 210±10Nm(3) CH(4)/ton volatile solids (VS) added; after ultrasound pre-treatment it was 250±10Nm(3) CH(4)/tonVS(added) and after ...

Recently developed MRI techniques have enabled clinical imaging of short-lived (1) H NMR signals with T(2) < 1 ms. Using these techniques, novel signal enhancement has been observed in myelinated tissues, although the source of this enhancement has not been identified. Herein, we report studies of the nature and origins ...

Excessive amounts of melanin pigments may hamper histopathological assessments of melanocytic lesions by obscuring cellular morphology and hindering antibody-antigen interactions. To determine the optimal melanin-bleaching conditions for histopathological examination, heavily pigmented melanomas were treated with warm hydrogen peroxide (H(2) O(2) ) diluted with various diluents (1% disodium hydrogen phosphate 12H(2) ...

Identification and quantification of unsaturated fatty acid (FA) isomers in a biological system are significant in the study of lipid metabolism and catabolism, membrane biophysics, and pathogenesis of diseases, but are challenging in lipidomics. We developed a novel approach for identification and quantitation of unsaturated FA isomers by exploiting two ...

By bioactivity-guided isolation, two labdane diterpenes (1, 2) have been isolated from the bulbs of Fritillaria ebeiensis. Their structures were elucidated as 6α,7β-dihydroxy-labda-8(17),12(E),14-triene (1) and 6-oxo-2α-hydroxy-labda-7,12(E), 14-triene (2), on the basis of spectroscopic data analysis (IR, ESI-MS, HR-ESI-MS, ((1))D and ((2))D NMR). Both of the isolates showed neuroprotective effects against ...

This study was to examine the effects of copper on the mitochondrial non-specific pore. Three hundred sixty, one-day-old, healthy Arbor Acres (AA) broilers were fed with different concentrations (11, 110, 220, and 330 mg/kg) of copper originated from copper sulfate, tribasic copper chloride (TBCC), or copper methionine. At the indicated time ...

We report a quantitative structure-activity relationship study of a new class of pyrazole-pyridine copper complexes that establishes a clear correlation between the ability to promote copper accumulation and cytotoxicity. Intracellular metal accumulation is maximized when ligand lipophilicity allows the complex to rapidly cross the membrane. Copper and ligand follow different ...

A new water soluble cationic imidazopyridine species, viz. (1E)-1-((pyridin-2-yl)methyleneamino)-3-(3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2(3H)-yl)propan-2-ol (1), as a metal chelator is prepared as its PF(6) salt and characterized. Compound 1 shows fluorescence at 438 nm on excitation at 342 nm in Tris-HCl buffer giving a fluorescence quantum yield (ϕ) of 0.105 and a life-time of 5.4 ...

Cyclodextrins (CDs) have been shown to improve physicochemical and biopharmaceutical properties of drugs when low solubility and low safety limit their use in the pharmaceutical field. Recently, we have developed new multi-substituted-β-CDs, hydroxypropyl-sulfobutyl ether-β-cyclodextrin (HPn-SBEm-β-CD). HPn-SBEm-β-CD exhibit low hemolysis, good solubility, strong inclusion ability, and an appropriate average molecular weight. ...

Two ruthenium (II) complexes [Ru(dmb)(2)(APIP)](ClO(4))(2) (APIP = 2-(2-aminophenyl)imidazo[4,5-f ][1,10]phenanthroline, dmb = 4,4'-dimethyl-2,2'-bipyridine; 1) and [Ru(dmb)(2)(HAPIP)](ClO(4))(2) (HAPIP = 2-(2-hydroxyl-4-aminophenyl)imidazo[4,5-f ][1,10]phenanthroline; 2) were synthesized and characterized. DNA binding was investigated by electronic absorption titration, luminescence spectra, thermal denaturation, viscosity measurements, and photocleavage. The DNA binding constants for complexes 1 and 2 were 4.20 (±0.14) × 10(4) and 5.45 (±0.15) × 10(4) M(-1). The results ...

The release of H(2)O(2) from alveolar macrophages has been linked to the development of pulmonary fibrosis, but little is known about its source or mechanism of production. We found that alveolar macrophages from asbestosis patients spontaneously produce high levels of H(2)O(2) and have high expression of Cu,Zn-superoxide dismutase (SOD). Because ...

This study investigated the effect of a 3-month treatment with Withania somnifera on apoptosis and intracellular reactive oxygen species (ROS) concentration of spermatozoa and the metal ions copper, zinc, iron and gold in seminal plasma from infertile men (normozoospermic, n=25; oligozoospermic, n=25; and asthenozoospermic, n=25). The apoptotic and necrotic cell ...

Chromium(III) oxide (Cr(2) O(3) ) is used for industrial applications such as catalysts and pigments. In the classical form, namely the fine particle, Cr(2) O(3) is insoluble and chemically stable. It is classified as a low-toxicity chromium compound. Recently, industrial application of nanoparticles (a new form composed of small particles ...

Hydrogen peroxide (H(2)O(2)) is central to mitochondrial oxidative damage and redox signaling, but its roles are poorly understood due to the difficulty of measuring mitochondrial H(2)O(2) in vivo. Here we report a ratiometric mass spectrometry probe approach to assess mitochondrial matrix H(2)O(2) levels in vivo. The probe, MitoB, comprises a triphenylphosphonium (TPP) cation ...

A patient committed suicide with hydrogen sulfide (H(2)S) by combining two commercial products. The patient was given hydroxocobalamin as an antidote in addition to treatment with cardiopulmonary resuscitation, but died approximately 42 min after his arrival at the hospital. The patient's cause of death was attributed to acute hydrogen sulfide ...

Cytochrome c (cytc) is pivotal in mitochondrial respiration and apoptosis. The heme-Fe-atom of native hexacoordinated horse heart cytc (hhcytc) displays a very low reactivity toward ligands and does not exhibit catalytic properties. However, on interaction with cardiolipin (CL), hhcytc changes its tertiary structure disrupting the heme-Fe-Met80 distal bond. The CL-hhcytc ...

Polynuclear platinum(II) complexes represent a class of potential anticancer agents that have shown promising pharmacological properties in preclinical studies. The nature of cellular responses induced by these complexes, however, is poorly understood. In this research, the cellular responses of human ovarian cancer COC1 cells to dinuclear platinum(II) complexes {[cis-Pt(NH₃)₂Cl]₂L¹}(NO₃)₂ (1) ...

In this study, the microbial toxicities of metal oxide nanoparticles were evaluated for Escherichia coli, Bacillus subtilis, and Streptococcus aureus in laboratory experiments. The nanoparticles tested were CuO, NiO, ZnO, and Sb(2)O(3). The metal oxide nanoparticles were dispersed thoroughly in a culture medium, and the microorganisms were cultivated on Luria-Bertani ...

Methanol (CH(3)OH), a common industrial solvent, is metabolized to toxic compounds by several enzymatic as well as free radical pathways. Identifying which process best enhances or prevents CH(3)OH-induced cytotoxicity could provide insight into the molecular basis for acute CH(3)OH-induced hepatoxicity. Metabolic pathways studied include those found in 1) an isolated ...

A new cytotoxic copper(II) complex with Schiff base ligand [Cu(II)(5-Cl-pap)(OAc)(H(2)O)]·2H(2)O (1) (5-Cl-pap=N-2-pyridiylmethylidene-2-hydroxy-5-chloro-phenylamine), was synthesized and structurally characterized by X-ray diffraction. Single-crystal analysis revealed that the copper atom shows a 4+1 pyramidal coordination, a water oxygen appears in the apical position, and three of the basal positions are occupied by the ...

Schiff base transition metal complexes are an important class of compounds with great potential for therapeutic interventions. However, data on antileukemic and antilymphoma effects of these complexes are limited. The activity of N,N'-bis(salicylidene)-1,2-phenylenediamine (salophene, 1), its iron(II/III) and manganese(II/III) complexes as well as rac-trans-N,N'-bis(salicylidene)-1,2-cyclohexanediamine (saldach, 2) and its respective iron(II/III) ...

Schiff base transition metal complexes are an important class of compounds with great potential for therapeutic interventions. However, data on antileukemic and antilymphoma effects of these complexes are limited. The activity of N,N'-bis(salicylidene)-1,2-phenylenediamine (salophene, 1), its iron(II/III) and manganese(II/III) complexes as well as rac-trans-N,N'-bis(salicylidene)-1,2-cyclohexanediamine (saldach, 2) and its respective iron(II/III) ...

Evaluation of: Levitt MD, Abdel-Rehim MS, Furne J. Free and acid-labile hydrogen sulfide concentrations in mouse tissues: anomalously high free hydrogen sulfide in aortic tissue. Antioxid. Redox Signal. DOI: 10.1089/ars.2010.3525 (2010) (Epub ahead of print). Hydrogen sulfide (H(2)S), known as a pungent toxic gas, has recently emerged as a novel ...