Beta-Hydroxybutyric Acid as a Template for the X-ray Powder Diffraction Analysis of Gamma-Hydroxybutyric Acid.

In this paper, we report the possibility of using the X-ray powder diffraction (XRPD) technique to detect gamma-hydroxybutyric acid (GHB) in the form of its sodium salt in different beverages, but because it is not possible to freely buy GHB, beta-hydroxybutyric acid (BHB) and its sodium salt (NaBHB) were used as a model to fine-tune an X-ray diffraction method for the qualitative analysis of the sodium salt of GHB. The method requires only a small quantity of beverage and an easy sample preparation that consists only of the addition of NaOH to the drink and a subsequent drying step. The dry residue obtained can be easily analyzed with XRPD using a single-crystal X-ray diffractometer, which exploits its high sensitivity and allows for very fast pattern collection.

Undecanoic Acid and L-Phenylalanine in Vermiculite: Detection, Characterization, and UV Degradation Studies for Biosignature Identification on Mars.

Solar radiation that arrives on the surface of Mars interacts with organic molecules present in the soil. The radiation can degrade or transform the organic matter and make the search for biosignatures on the planet's surface difficult. Therefore, samples to be analyzed by instruments on board Mars probes for molecular content should be selectively chosen to have the highest organic preservation content.

Cytotoxicity and mechanism of action of metal complexes: An overview.

After the discovery of cisplatin, many metal compounds were investigated for the therapy of diseases, especially cancer. The high therapeutic potential of metal-based compounds is related to the special properties of these compounds, such as their redox activity and ability to target vital biological sites. The overproduction of ROS and the consequent destruction of the membrane potential of mitochondria and/or the DNA helix is one of the known pathways leading to the induction of apoptosis by metal complexes.

The dynamics of the detection of Ra in water by scintillation counting in nonequilibrium conditions.

The conventional methods for the Ra determination by liquid scintillation counting require to attain secular equilibrium between Ra and Rn prior to the counting. This study describes a method that allows the immediate counting of a sample after the dissolution of Ba(Ra)SO in EDTA. This results from a detailed modelling of the activity of the parent Ra and its daughters in both the aqueous and organic scintillator phases.

Effects of Vanadyl Complexes with Acetylacetonate Derivatives on Non-Tumor and Tumor Cell Lines.

Vanadium has a good therapeutic potential, as several biological effects, but few side effects, have been demonstrated. Evidence suggests that vanadium compounds could represent a new class of non-platinum, metal antitumor agents. In the present study, we aimed to characterize the antiproliferative activities of fluorescent vanadyl complexes with acetylacetonate derivates bearing asymmetric substitutions on the β-dicarbonyl moiety on different cell lines.

Experimental and Theoretical Study on the Gas-Phase Reactions of Germyl Radicals with NF: Homolytic Substitution at the Nitrogen Atom vs Fluorine Abstraction.

In this paper, we report on the unexplored reaction mechanisms of bimolecular homolytic substitution (S2) between GeH radicals and the nitrogen atom of NF. The S2 reactions are studied both experimentally and theoretically with ab initio and density functional theory (DFT) calculations. The experimental results of X-ray irradiation of mixtures of GeH and NF show the formation of GeH-NF and GeH-F.

Paracetamol-Galactose Conjugate: A Novel Prodrug for an Old Analgesic Drug.

Paracetamol has been one of the most commonly used and prescribed analgesic drugs for more than a hundred years. Despite being generally well tolerated, it can result in high liver toxicity when administered in specific conditions, such as overdose, or in vulnerable individuals. We have synthesized and characterized a paracetamol galactosylated prodrug (PARgal) with the aim of improving both the pharmacodynamic and pharmacological profile of paracetamol.

Developing new SrI and β-D-fructopyranose-based metal-organic frameworks with nonlinear optical properties.

In the context of personalized medicine, there is a growing interest in materials bearing at the same time diagnostic and therapy functions. This article reports a cheap and easily reproducible procedure to obtain materials with a high potential for these applications. Three new strontium iodide-fructose-based metal-organic frameworks with formulae [Sr(CHO)]I, [Sr(CHO)(HO)]I·0.

Autoluminescent Metal-Organic Frameworks (MOFs): Self-Photoemission of a Highly Stable Thorium MOF.

A novel thorium(IV) metal-organic framework (MOF), Th(2,6-naphtalenedicarboxylate), has been synthesized via solvothermal reaction of thorium nitrate and 2,6-naphtalendicarboxilyc acid. This compound shows a new structural arrangement with an interesting topology and an excellent thermal resistance, as the framework is stable in air up to 450 °C. Most notably, this MOF, combining the radioactivity of its metal center and the scintillation property of the ligand, has been proven capable of spontaneous photon emission.

Aceclofenac-Galactose Conjugate: Design, Synthesis, Characterization, and Pharmacological and Toxicological Evaluations.

Aceclofenac is a popular analgesic, antipyretic, and nonsteroidal anti-inflammatory drug (NSAID) used for prolonged treatment (at least three months) in musculoskeletal disorders. It is characterized by several limitations such as poor water solubility and low oral bioavailability. The main side-effect of aceclofenac, as well as all NSAIDs, is the gastrotoxicity; among other adverse effects, there is the risk of bleeding since aceclofenac reversibly inhibits platelet aggregation.

Synthesis, structure and non-linear optical properties of new isostructural β-D-fructopyranose alkaline halide metal-organic frameworks: a theoretical and an experimental study.

In this work four metal-organic framework isomorphs, based on fructose and alkali-earth halogenides, were investigated to better understand the effect of the size of the cation and the different polarizability of the anion on the calculated hyperpolarizability and optical susceptibility, which are correlated to non-linear optical properties. The compounds were characterized by X-ray diffraction and the first hyperpolarizability and the second-order susceptibility were obtained from theoretical calculations. Furthermore, a new method to measure the second-harmonic (SH) efficiency on a small quantity of powder at different wavelengths of excitation was optimized and an attempt was made to assess the reduction of the SH intensity for small quantities of nano-crystals, in order to ascertain the possibility of applications in biological systems.

EPR and photophysical characterization of six bioactive oxidovanadium(IV) complexes in the conditions of in vitro cell tests.

A number of oxidovanadium(IV) complexes have been reported to display anticancer activity. A theranostic approach, based on the simultaneous observation of both the effect of oxidovanadium(IV) complexes on cell viability and the disclosure of their intracellular fate, is possible by using oxidovanadium(IV) complexes functionalized with fluorescent ligands. In the present study we accomplished the characterization of six oxidovanadium(IV) complexes in conditions close to those employed for in vitro administration.

X-ray Powder Diffraction for Characterization of Raw Materials in Banknotes.

We report about the X-ray powder diffraction characterization of crystalline materials used to produce genuine and counterfeit banknotes, performed with a single-crystal diffractometer that permits fast and nondestructive measurements in different 0.5-mm sized areas; 20-euro denomination genuine banknotes were analyzed, and results were compared with counterfeit banknotes. The analysis shows that the papers used to print real banknotes are composed, as expected, of cotton-based cellulose and titanium dioxide as crystalline additive, but different polymorphs of TiO for different emission countries are evidenced.

Stereochemical Assignment of Strigolactone Analogues Confirms Their Selective Biological Activity.

Strigolactones (SLs) are new plant hormones with various developmental functions. They are also soil signaling chemicals that are required for establishing beneficial mycorrhizal plant/fungus symbiosis. In addition, SLs play an essential role in inducing seed germination in root-parasitic weeds, which are one of the seven most serious biological threats to food security.

Synthesis of bench-stable diarylmethylium tetrafluoroborates.

A representative number of bench-stable nonsymmetric diarylcarbenium tetrafluoroborates have been isolated via the direct coupling of aryl (or heteroaryl) aldehydes and N-heteroarenes and fully characterized. They have proven to be highly stable in the presence of both EDG and EWG substituents. An (E)-iminium vinylogous substructure has been shown as the common cation scaffold by X-ray analysis and by NOE determination.

The hydroboration reaction as a key for a straightforward synthesis of new MRI-NCT agents.

In this study the hydroboration reaction has been exploited to produce in only four steps a new lipophilic GdBNCT/MRI agent (PB01). As a matter of fact, the formation of a new B–C bond to link the decaborane with the lipophilic moiety greatly simplifies the synthesis of PB01 with respect to the previously reported dual agents. The complexes obtained (PB01a and PB01b) have been fully characterised from the relaxometric point of view and, after disaggregation with HPβCD, both isomers display high affinity for low density lipoproteins (LDLs) that can be exploited as specific carriers of these therapeutic and diagnostic agents for tumour cells.

Synthesis, characterization and cell viability test of six vanadyl complexes with acetylacetonate derivatives.

Vanadium compounds are known to display a number of therapeutic effects, namely insulin-mimetic and cardiovascular effects. Evidence of the antiproliferative and proapoptotic activity of a number of vanadyl complexes, together with their low toxicity, establishes these metal compounds as promising antitumoral therapeutic agents. In the present work, we describe the synthesis and full characterization of six new vanadyl complexes with acetylacetonate derivatives bearing asymmetric substitutions on the β-dicarbonyl moiety: the complexes were characterized in the solid state as well as in solution.

Superbase promoted synthesis of dienamides as useful intermediates for the synthesis of α-ketoamides, γ-lactams and cyclic imino ethers.

Alkoxydienamides 2 have been synthesized exploiting the reactivity of α,β-unsaturated acetals 1 with isocyanates in the presence of Schlosser's superbase LIC-KOR. In a mild acidic medium, 2 can then be promptly converted both into α-ketoamides 3 and into substituted 2-pyrrolidinones 4 or imino ethers 5 by choosing the appropriate experimental conditions.

1,2,5-Oxadiazole analogues of leflunomide and related compounds.

A new series of compounds, structurally related to leflunomide, based on the 1,2,5-oxadiazole ring system (furazan) has been synthesised, and their ability to undergo ring scission at physiological pH to afford the corresponding cyano-oximes has been analyzed. The latter, together with the respective nitro derivatives obtained by oxidation, have been characterised as weak inhibitors of rat dihydroorotate dehydrogenase (DHODH).

Detection of weak intramolecular interactions in Ru(3)(CO)(12) by topological analysis of charge density distributions.

The presence of weak intramolecular interactions among the axial carbon atoms in Ru(3)(CO)(12), previously detected by topological analysis of the 120 K X-ray derived charge density, has been here confirmed by theoretical calculations on the isolated, "gas-phase" molecule, using the all-electron B97D/3-21G approach, as well as by further experimental determinations of higher accuracy on data collected at 100 K. The importance of using density functional theory (DFT) approaches where dispersion terms are explicitly added to the usual Kohn-Sham energy to reproduce such weak intramolecular interactions has been evidenced. This result confirms the multipole approach as an efficient and sensitive tool to extract fine details of electron density distributions.

2,3,4,6-Tetra-O-acetyl-2-phthalimido-β-d-glucopyran-oside.

In the crystal structure of the title compound, C(24)H(27)NO(11), a substituted tetra-acetyl glucopyran-oside derivative, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into ribbons propagated in [010]. The d configuration has been attributed on the basis of the synthesis and the β anomer has been determined from the structure.

3-Phenyl-sulfanyl-4-phenyl-sulfonyl-1,2,5-oxadiazole 2-oxide.

In the title compound, C(14)H(10)N(2)O(4)S(2),the furoxan heterocyclic ring and the two S atoms are almost co-planar, with a mean deviation of 0.036 Å. The bond lengths in the penta-gonal ring show electron delocalization and the furoxan N-O bond length is quite short [1.

o-Benzoquinone dioxime.

The title compound, C(6)H(6)N(2)O(2), was obtained as a product of an in vitro study of the metabolism of benzofuroxan. The molecule exhibits a amphi configuration of the oxime groups C=N-OH. One oxime group is involved in the formation of a strong intra-molecular O-H⋯N hydrogen bond, while another links mol-ecules into zigzag chains along the c axis via inter-molecular O-H⋯N hydrogen bonds.

4-({4-[Bis(2-cyano-eth-yl)amino]-phen-yl}diazen-yl)benzene-sulfonamide.

In the title compound, C(18)H(16)N(6)O(2)S, which belongs to the family of azo dyes, the dihedral angle between the benzene rings is 26.16 (7)°. In the crystal, mol-ecules are joined by N-H⋯N and C-H⋯N hydrogen bonds into double chains parallel to the a axis.

Mercuric cyanide as a receptor of pyrene.

Cocrystallization of pyrene with Hg(CN)(2) gives a new clathrate, namely bis[dicyanidomercury(II)] pyrene solvate, [Hg(CN)(2)](2) x C(16)H(10), with molecules of pyrene embedded in cavities of the slightly deformed structure of the mercuric salt; the weak intermolecular N...