Search results for " INO"

B-DNA Structure and Stability as Function of Nucleic Acid Composition. Dispersion-Corrected DFT Study of Dinucleoside-Monophosphate Single and Double…

2013

actions of the sugar-phosphate skeleton with water; (6) hydrophobic interactions of the DNA cylindrical core, made up by the hydrogen-bonded and stacked nitrogen bases, with the water solvent. Recently, there has been increasing effort in developing and applying quantum chemical methods able to reproduce the structure of native B-DNA and to correctly describe the energy involved in the intrastrand and interstrand noncovalent interactions between the nucleotide monomers. This topic has been approached by both wave function methods and density functional theory. [2] Water solvent and sodium counterions also play an important role in the formation and relative stabilization of the double-helic…

2016

The title compound, C17H14ClN3O4, was prepared by the Huisgen reaction of 4-chloro-2-nitrobenzoyl chloride and 5-(4-propyloxyphenyl)tetrazole. The diphenyl-1,3,4-oxadiazole unit is nearly planar. The oxadiazole ring is inclined to the 4-chloro-2-nitrophenyl ring by 7.77 (8)°, and by 7.93 (8)° to the 4-propyloxyphenyl ring. The benzene rings are inclined to one another by 1.32 (7)°. The nitro group is twisted out of the plane of the benzene ring to which it is attached by 73.59 (16)°. The propoxy chain mean plane is inclined to the benzene ring to which it is attached by 4.46 (13)°. In the crystal, C—H...O and C—H...N hydrogen bonds connect the molecules, forming ribbons propagating along th…

Yeast interaction on Chardonnay wine composition: Impact of strain and inoculation time.

2022

Abstract It is of great importance to understand the molecular characteristics and substantial chemical transformations due to yeast-yeast interaction. Non-targeted metabolomics was used to unravel must in fermentation composition, inoculated with non-Saccharomyces (NS) yeasts and Saccharomyces cerevisiae (S) for sequential fermentation. ultrahigh-resolution mass spectrometry was able to distinguish thousands of metabolites and provides deep insights into grape must composition allowing better understanding of the yeast-yeast interactome. The dominance of S, characterized by a metabolic richness not found with NS, is dependent on inoculation time and on the yeast species present. Co-inocula…

Novel Sortase A Inhibitors to Counteract Gram-Positive Bacterial Biofilms

2019

Sortase A (SrtA) is a membrane enzyme responsible for the covalent anchoring of surface proteins on the cell wall of Gram-positive bacteria. Nowadays it is considered an interesting target for the development of new anti-infective drugs which aim to interfere with important Gram-positive virulence mechanisms. Along the years, we studied the anti-staphylococcal and anti-biofilm activity of some natural and synthetic polyhalogenated pyrrolic compounds, called pyrrolomycins. Some of them were active on Gram-positive pathogens at a μg/mL range of concentration (1.5-0.045 μg/mL) and showed a biofilm inhibition in the range of 50-80%. [1-3] In light of these encouraging results, herein we present…

A giant hybrid organic-inorganic octahedron from a narrow rim carboxylate calixarene.

2020

Here we discovered an unprecedented giant octahedral coordination compound bearing 16 Zn2+, 12 Na+, 8 O2-, 4 OH-, 13 H2O and 6 L4- ligands [L4- = fully deprotonated tetra(carboxymethoxy)calix[4]arene]. Its structure was elucidated by single-crystal X-ray diffraction, wavelength-dispersive X-ray spectroscopy and MALDI-TOF mass spectrometry. This compound, Zn8Na6L6⊃Zn8Na6O8(OH)4(H2O)13 (external⊃internal), has eight tetrahedral zinc ions forming the coordination vertices of an outermost cube where carboxylate groups from the sodium calixarenes are anchored. Its core consists of eight Zn2+, six Na+, eight O2-, and four OH- distributed over three layers, besides thirteen coordinated H2O molecul…

2017

The title compound, C12H14Br2, was prepared by bromination/dehydrobromination ofE,E,Z-cyclododecatriene. The crystal is composed ofC2-symmetrical molecules with anEconformation of the bromoalkene fragments and nearly linear alkyne units. The torsion angles in the ring suggest significant ring strain.

Crystal structures of isomeric 3,5-dichloro-N-(2,3-dimethylphenyl)benzenesulfonamide, 3,5-dichloro-N-(2,6-dimethylphenyl)benzenesulfonamide and 3,5-d…

2017

The crystal structures of three isomeric compounds of formula C14H13Cl2NO2S, namely 3,5-dichloro-N-(2,3-dimethylphenyl)-benzenesulfonamide (I), 3,5-dichloro-N-(2,6-dimethylphenyl)benzenesulfonamide (II) and 3,5-dichloro-N-(3,5-dimethylphenyl)benzenesulfonamide (III) are described. The molecules of all the three compounds are U-shaped with the two aromatic rings inclined at 41.3 (6)° in (I), 42.1 (2)° in (II) and 54.4 (3)° in (III). The molecular conformation of (II) is stabilized by intramolecular C—H...O hydrogen bonds and C—H...π interactions. The crystal structure of (I) features N—H...O hydrogen-bonded R 2 2(8) loops interconnected via C(7) chains of C—H...O interactions, forming a thre…

(E)-1-(1,3-Benzodioxol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

2017

The molecule of the title compound C19H18O6, adopts anEconformation about the C=C double bond and the C—C=C—C torsion angle is −179.30 (16)°. The molecule is nearly planar, as indicated by the dihedral angle of 6.99 (6)° between the benzene ring and the benzodioxalane ring. In the crystal, molecules are linkedviaweak C—H...O hydrogen bonds, forming zigzag chains propagating along thebaxis.

The Influence of the Amide Linkage in the FeIII-Binding Properties of Catechol-Modified Rosamine Derivatives

2015

The two new fluorescent ligands RosCat1 and RosCat2 contain catechol receptors connected to rosamine platforms through an amide linkage and were synthesized by using microwave-assisted coupling reactions of carboxyl- or amine-substituted rosamines with the corresponding catechol units and subsequent deprotection. RosCat1 possesses a reverse amide, whereas RosCat2 has the usual oriented amide bond (HNCO vs. CONH, respectively). The ligands were characterized by means of NMR spectroscopy, mass-spectrometry, and DFT calculations and X-ray crystallography studies for RosCat1. The influence of the amide linkage on the photophysical properties of the fluorescent ligands was assessed in different …

Synthesis and thermal decomposition studies of homo- and heteroleptic tin(iv) thiolates and dithiocarbamates: molecular precursors for tin sulfides

2002

The syntheses and X-ray structures of novel heteroleptic thiolate/dithiocarbamate derivatives (Et2NCS2)2(RS)2Sn (R = Cy, CH2CF3) have been examined and their thermal decompositions compared with those of selected tin(II) and tin(IV) dithiocarbamates. The heteroleptic species decompose to SnS by initial elimination of RSSR to afford (Et2NCS2)2Sn and subsequent loss of [Et2NC(S)]2S. In contrast, (Et2NCS2)4Sn decomposes via [(Et2NCS2)2SnS]2, whose structure has been determined, and finally to SnS2 by sequential elimination of [Et2NC(S)]2S. The two families of compounds, (R2NCS2)4Sn and (Et2NCS2)2(RS)2Sn, thus provide single-source materials for bulk SnS2 and SnS, respectively, by virtue of the…