Search results for "compounds"
showing 10 items of 3372 documents
Triggering the generation of an iron(IV)-oxo compound and its reactivity toward sulfides by RuII photocatalysis
2014
The preparation of [FeIV(O)(MePy2tacn)]2+ (2, MePy2tacn = N-methyl-N,N-bis(2-picolyl)-1,4,7-triazacyclononane) by reaction of [FeII(MePy2tacn)(solvent)]2+ (1) and PhIO in CH3CN and its full characterization are described. This compound can also be prepared photochemically from its iron(II) precursor by irradiation at 447 nm in the presence of catalytic amounts of [Ru II(bpy)3]2+ as photosensitizer and a sacrificial electron acceptor (Na2S2O8). Remarkably, the rate of the reaction of the photochemically prepared compound 2 toward sulfides increases 150-fold under irradiation, and 2 is partially regenerated after the sulfide has been consumed; hence, the process can be repeated several times.…
In Silico Design, Synthesis and Biological Evaluation of Anticancer Arylsulfonamide Endowed with Anti-Telomerase Activity
2022
Telomerase, a reverse transcriptase enzyme involved in DNA synthesis, has a tangible role in tumor progression. Several studies have evidenced telomerase as a promising target for developing cancer therapeutics. The main reason is due to the overexpression of telomerase in cancer cells (85–90%) compared with normal cells where it is almost unexpressed. In this paper, we used a structure-based approach to design potential inhibitors of the telomerase active site. The MYSHAPE (Molecular dYnamics SHared PharmacophorE) approach and docking were used to screen an in-house library of 126 arylsulfonamide derivatives. Promising compounds were synthesized using classical and green methods. Com…
DNA cleavage reaction induced by dimeric copper(II) complexes of N-substituted thiazole sulfonamides
2005
A new dinuclear copper(II) complex has been synthesised and structurally characterised: [Cu2(tz-ben)4] (Htz-ben = N-thiazol-2-yl-benzenesulfonamide). Its crystal structure, magnetic properties and electronic paramagnetic resonance (EPR) spectra were studied in detail. In the compound the metal centres are bridged by four non-linear triatomic NCN groups. The coordination geometry of the copper ions in the dinuclear entity is distorted square pyramidal (4+1). Two thiazole N and two sulfonamido N atoms occupy the equatorial positions and one sulfonamido O atom is in the axial position. Magnetic susceptibility data show a strong antiferromagnetic coupling, -2J = 114.1 cm(-1). The EPR spectra of…
Diode laser spectroscopy of the nu(8) band of the SF(5)Cl molecule.
2003
Abstract Diode laser spectra of SF 5 Cl have been recorded in the ν 8 band region at a temperature of ca. 240 K, a pressure of 0.25 mbar and an instrumental bandwidth of ca. 0.001 cm −1 . Four regions have been studied: a first one in the P -branch (906.849–907.687 cm −1 ), a second one in the Q -branch (910.407–910.944 cm −1 ), and two other ones in the R -branch (913.957–914.556 and 917.853–918.705 cm −1 ). The whole ν 1 / ν 8 dyad of SF 5 35 Cl has been previously recorded in the group of Professor H. Burger in Wuppertal, thanks to a Fourier transform infrared spectrometer [J. Mol. Spectrosc. 208 (2001) 169]. These data have thus been combined with our diode laser ones in the aim of refi…
Recovery of bioactive compounds from walnut (Juglans regiaL.) green husk by supercritical carbon dioxide extraction
2021
In this work, the use of supercritical carbon dioxide, a nontoxic solvent, was proposed to extract bioactive compounds from Juglans regia L. green husk and was compared to other traditional techniques based on solvents such as ethanol, methanol and water. Supercritical CO2 was combined with ethanol as an organic modifier at a rate of 20% of the total flow to achieve greater extraction of polar compounds. The extracts were characterised in terms of extraction yields, antioxidant activity, total polyphenol content, phenolic acids, juglone, volatile organic compounds and antifungal activity. The results showed that the extracts obtained with supercritical CO2 were rich in polyphenols (10750 mg…
Correlating Solution‐ and Solid‐State Structures of Conformationally Flexible Resorcinarenes: Significance of a Sulfonyl Group in Intramolecular Self…
2020
Abstract The synthesis of tetramethoxyresorcinarene podands bearing p‐toluene arms connected by ‐SO3‐ (1) and ‐CH2O‐ (2) linkers is presented herein. In the solid state, the resorcinarene podand 1 forms an intramolecular self‐inclusion complex with the pendant p‐toluene group of a podand arm, whereas the resorcinarene podand 2 does not show self‐inclusion. The conformations of the flexible resorcinarene podands in solution were investigated by variable‐temperature experiments using 1D and 2D NMR spectroscopic techniques as well as by computational methods, including a conformational search and subsequent DFT optimisation of representative structures. The 1H NMR spectra of 1 and 2 at room te…
Design and synthesis of the first triply twisted Möbius annulene.
2014
As long as 50 years ago theoretical calculations predicted that Mobius annulenes with only one π surface and one edge would exhibit peculiar electronic properties and violate the Huckel rules. Numerous synthetic attempts notwithstanding, the first singly twisted Mobius annulene was not prepared until 2003. Here we present a general, rational strategy to synthesize triply or even more highly twisted cyclic π systems. We apply this strategy to the preparation of a triply twisted [24]dehydroannulene, the structure of which was confirmed by X-ray analysis. Our strategy is based on the topological transformation of 'twist' into 'writhe'. The advantage is twofold: the product exhibits a lower deg…
Superparamagnetic γ-Fe2O3 nanoparticles with tailored functionality for protein separation
2007
Polymer coated superparamagnetic gamma-Fe(2)O(3) nanoparticles were derivatized with a synthetic double-stranded RNA [poly(IC)], a known allosteric activator of the latent (2-5)A synthetase, to separate a single 35 kDa protein from a crude extract which cross reacted with antibodies raised against the sponge enzyme.
Experimental and theoretical evidence of overcharging of calcium silicate hydrate
2007
International audience; Electrokinetic measurements such as electrophoresis may show an inversion of the effective surface charge of colloidal particle called overcharging. This phenomenon has been studied by various theoretical approaches but up to now very few attempts of confrontation between theory and experiment have been conducted. In this work we report electrophoretic measurements as well as Monte Carlo simulations of the electrokinetic potential for the surface of calcium silicate hydrate (Csingle bondSsingle bondH), which is the major constituent of hydrated cement. In the simulations, the surface charge of Csingle bondSsingle bondH nanoparticles in equilibrium with the ionic solu…
A surface hopping algorithm for nonadiabatic minimum energy path calculations
2015
The article introduces a robust algorithm for the computation of minimum energy paths transiting along regions of near-to or degeneracy of adiabatic states. The method facilitates studies of excited state reactivity involving weakly avoided crossings and conical intersections. Based on the analysis of the change in the multiconfigurational wave function the algorithm takes the decision whether the optimization should continue following the same electronic state or switch to a different state. This algorithm helps to overcome convergence difficulties near degeneracies. The implementation in the MOLCAS quantum chemistry package is discussed. To demonstrate the utility of the proposed procedur…