Carole Barbey

A new packing motif for para-sulfonatocalix[4]arene: the solid state structure of the para-sulfonatocalix[4]arene D-arginine complex

The solid-state structure of the complex of para-sulfonatocalix[4]arene with d-arginine, contains a water channel diagonal to a zigzag bilayer of the host, within the bilayer six crystallographically independent molecules of arginine are present, four being included in the calix cavities.

Investigation of aromatic hydrocarbon inclusion into cyclodextrins by Raman spectroscopy and thermal analysis.

Among various cavitand molecules, cyclodextrins are extensively studied due to their ability to form host-guest complexes with small hydrophobic molecules. Aiming to explore cyclodextrin implementation on the scopes related to the environmental pollution monitoring or remediation, extensive studies for understanding the cyclodextrin-based host-guest complex formation with selected targeted substances are conducted. In this context, two polycyclic aromatic hydrocarbons, naphthalene and fluoranthene as well as toluene as a member of volatile organic compounds, were studied regarding their ability to encapsulate into cyclodextrin cavities. Synthesised complexes were examined by thermogravimetric analysis combined with Raman spectroscopy. The obtained results demonstrated that the size between targeted molecules and the cyclodextrin cavities strongly correlates with its ability to engage in complexation. Thus, this latter parameter plays an important role in the inclusion complex formation as well as in the strength of the interaction between the molecules.

1,2,3,4-Tetra­hydro­isoquinoline-2-sulfonamide

The title compound, C9H12N2O2S, is a useful precursor of a variety of modified sulfonamide molecules. Due to the importance of these molecules in biological systems (antibacterials, antidepressants and many other applications), there is a growing interest in the discovery of new biologically active compounds. In the title compound, the molecules are linked by N—H⋯O intermolecular hydrogen bonds involving the sulfonamide function to form an infinite two-dimensional network parallel to the (001) plane.

[Hydroxy(aryl)methylene]diphosphonic acids, a class of drugs in bone pathology treatments, crystallize as head-to-head dimers.

Two [hydroxy(aryl)methylene]diphosphonic acids have been crystallized as dimers. The first compound, [hydroxy(phenyl)methylene]diphosphonic acid monohydrate, C(7)H(10)O(7)P(2).H(2)O, crystallizes in the non-centrosymmetric space group P2(1), with the two enantiomers related by a non-crystallographic centre of inversion, while the second compound, [hydroxy(4-nitrophenyl)methylene]diphosphonic acid tetrahydrofuran disolvate, C(7)H(9)NO(9)P(2).2C(4)H(8)O, crystallizes in the centrosymmetric space group P2(1)/c and uses the centre of symmetry to form the same dimer.

In silico studies, synthesis and binding evaluation of substituted 2-pyrrolidinones as peptidomimetics of RGD tripeptide sequence

In silico optimisation, synthesis and binding evaluation of αvβ3 integrins affinity for precursors of a new RGD peptidomimetics family are presented. The 2-pyrrolidinone building block was obtained by condensation of l-lysine with dimethoxydihydrofuran followed by reduction. The ring was functionalized with a carboxylic acid and a guanidinium appendage. On the pyrrolidinone heterocycle, the effects on affinity of position, length and relative geometry of the two acid or basic functionalized side chains introduced on the pyrrolidinone ring have been previously evaluated by docking studies. Peptidomimetics have finally been evaluated by competition binding assays for αvβ3 integrins affinity using radio-ligands.

Overproduction, purification, crystallization and preliminary X-ray analysis of the peroxiredoxin domain of a larger natural hybrid protein from Thermotoga maritima.

Thermotoga maritima contains a natural hybrid protein constituted of two moieties: a peroxiredoxin domain at the N-terminus and a nitroreductase domain at the C-terminus. The peroxiredoxin (Prx) domain has been overproduced and purified from Escherichia coli cells. The recombinant Prx domain, which is homologous to bacterial Prx BCP and plant Prx Q, folds properly into a stable protein that possesses biological activity. The recombinant protein was crystallized and synchrotron data were collected to 2.9 A resolution. The crystals belonged to the tetragonal space group I422, with unit-cell parameters a = b = 176.67, c = 141.20 A.

Benz­yl(meth­yl)phosphinic acid

The title compound, C8H11O2P, is a phosphinic compound with a tetracoordinate pentavalent P atom. The phosphinic function plays a predominant role in the cohesion of the crystal structure, both by forming chains along the b axis via strong intermolecular O—H⋯O hydrogen bonds and by cross-linking these chains perpendicularly via weak intermolecular C—H⋯O hydrogen bonds, generating a two-dimensional network parallel to (001).

Hydro­nium (3-oxo-1-phosphono-1,3-dihydro­isobenzofuran-1-yl)phospho­nate

In the title compound, H3O+·C8H7O8P2 −, the anions form inversion dimmers by way of pairs of O—H⋯O hydrogen bonds involving the phosphonic functions and via the hydronium cation. Further O—H⋯O links involving the hydronium cation play a prominant part in the cohesion of the crystal structure by building bridges between bisphosphonate pairs, forming infinite ribbons along the b-axis direction and by cross-linking these ribbons perpendicularly along the a-axis direction, forming an infinite three-dimensional hydrogen-bond network. The benzene ring and the C=O atoms of the furan ring are disordered over two sets of positions of equal occupancy.

Methyl [hydr­oxy(phen­yl)phosphono­meth­yl]phospho­nate methanol solvate

The title compound, C8H12O7P2·CH4O, is a monoesterified bisphosphonate (or 1-hydroxymethylene-1,1-bisphosphonic acid). These synthetic compounds are widely used in medicine to inhibit bone resorption in diseases like osteoporosis, and are characterized by a stable P—C—P group and are thus analogs of inorganic pyrophosphate. By masking one or several ionizable groups, introduced as phosphonoester, it was anticipated the formation of prodrugs with higher lipophilicity that could facilitate the drug delivery and metabolization. Molecules are paired by intermolecular hydrogen bonds involving the phosphonic groups. In addition, dimers are connected side-by-side, building infinite ribbons along the a-axis direction; these ribbons are cross-linked perpendicularly along the b-axis direction via a methanol solvent molecule (disordered over two sites with occupancy factors ca 0.6 and 0.4), forming an extended intermolecular hydrogen-bonded network. The H atoms of the methyl group in the main molecule are disordered equally over two positions.