Conformational analyses and docking studies of a series of 5-nitrofuran- and 5-nitrothiophen-semicarbazone derivatives in three possible binding sites of trypanothione and glutathione reductases

To explore three possible binding sites of trypanothione and glutathione reductase, namely, the active, the dimer interface and the coenzyme NADPH binding site, a series of eight compounds, nitrofurans and nitrothiophenes derivatives, were docked, using their crystallographic and modeled conformations. Docking results showed that, for both families and both enzymes, compounds are more likely to bind in the interface site, even though there is some probability of binding in the active site. These studies are in agreement with experimental data, which suggest that these class of compounds can act either as uncompetitive or mixed type inhibitors, and also with the finding that there is an alpha-helix which connects the active with the interface site, thus allowing charge transference between them. (c) 2005 Elsevier B.V. All rights reserved.

Thermal decomposition of microcrystalline cellulose and its pure and containing adsorbed cadmium cations derivatives.

We have studied the thermal decomposition of the microcrystalline cellulose and some of its derivative such as pure carboxymethylcellulose (CMCH), phosphate cellulose (FOSCEL) and oxycellulose (OXICEL) and also these same derivatives containing adsorbed cadmium cations. We have used the TG,DTG tecniques in order to determine the quantity of retained cadmium II cations on the surface of these adsorbents.

Zeta potential and doping in polyaniline dispersions

Polyaniline (PAni) has been classified as an intractable polymer, particularly in its conducting form, the emeraldine salt (ES). Therefore one can consider the mixture of water and PAni as a suspension. The conducting form of PAni can be obtained by a doping process known as acid doping, in which a strong acid turns PAni from its insulating form, the emeraldine base (EB), into the conducting form, the emeraldine salt. With the objective of establishing a correlation between the doping level and the zeta potential of polyaniline dispersions, polyaniline + HCl aqueous suspensions were prepared. Positive zeta potential values for the various suspensions of PAni showed that it acquired positive charges after the doping process. It was also observed an increase in zeta potential values as HCl concentration increased, which could be correlated to UV-visible spectra of PAni suspensions.

Benzoic acid derivatives from piper species and their fungitoxic activity against Cladosporium cladosporioides and C-sphaerospermum

Piper crassinervium, P. aduncum, P. hostmannianum, and P. gaudichaudianum contain the new benzoic acid derivatives crassinervic acid (1), aduncumene (8), hostmaniane (18), and gaudichaudianic acid (20), respectively, as major secondary metabolites. Additionally, 19 known compounds such as benzoic acids, chromenes, and flavonoids were isolated and identified. The antifungal activity of these compounds was evaluated by bioautographic TLC assay against Cladosporium cladosporioides and C. sphaerospermum.

An eco-friendly protocol for synthesis of thiourea derivatives: 1-benzoyl-3-benzylguanidine and 1-benzoyl-3-benzyl-O-ethylisourea. A possible non-purely thermal microwave assisted reaction

1-Benzoyl-3-benzylguanidine and 1-benzoyl-3-benzyl-O-ethylisourea were synthesized in good yields (68 and 76%, respectively) from 1-benzoyl-3-benzylthiourea and benzoyl-ethylthiocarbamate in dry media conditions using KF-Al2O3 under microwave irradiation. Strong nucleophilic amines promoted the sulfur elimination by attack on the thiocarbonyl group in both thiourea and thiocarbamates to afford guanidines and isourea, respectively. Transesterification products were obtained from p-TsOH catalyzed reaction of thiocarbamate with alcohols under MW-solvent-free conditions. Very important non-purely thermal MW specific effects were evidenced and attributed to stabilization by coulombic interactions between materials and waves. (c) 2005 Elsevier Ltd. All rights reserved.

Structure and properties of conducting bacterial cellulose-polyaniline nanocomposites

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Magnetic field dependence of the magnetic susceptibility and the specific heat of the doped plasticized polyaniline (PANI-DB3EPSA)0.5

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Ligand Exchange Inducing Efficient Incorporation of CisPt Derivatives into Ureasil-PPO Hybrid and Their Interactions with the Multifunctional Hybrid Network

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Electrochemistry of organometallic compounds. Part II. Oxidations of alkyl and aryl derivatives of bis(salicylaldehyde)ethylenediimine cobalt(III) in dimethylformamide

The influence of the axial organic ligand R on the electrochemical oxidation of the compounds [RCoIII(salen)DMF)], where salen is bis(salicylaldehyde)ethylenediimine, and R CH3, C2H5, n-C3H7, n-C4H9, s-C4H9, i-C4H9, CH2Cl, CF3CH2, c-C6H11CH2, c-C6H11, C6H5, C6H5CH2, p-CH3C6H4CH2, and p-NO2C6H4CH2, was studied by means of cyclic voltametry in dimethylformamide (DMF), 0.2 M in tetraethylammonium perchlorate (TEAP), at 25 and -20°C, with a platinum disc working electrode. The above-mentioned compounds can be classified according to their electrochemical behavior. (a) The complexes with R CH3, C2H5, n-C3H7, n-C4H9, c-C6H11CH2, and C6H5 undergo a reversible one-electron oxidation in the 10-50 V s-1 potential scan range. At slower scan rates, the oxidized product decomposes chemically. At -20°C, this chemical step is slow, and a reversible one-electron electrochemical oxidation is observed. (b) The compounds with R CH2Cl, C6H5CH2, p-CH3C6H4CH2 and p-NO2C6H4CH2 undergo a quasi-reversible one-electron oxidation at room temperaure. At -20°C, the electrochemical process becomes more complex. A following chemical reactions is coupled to the quasi-reversible one-electron transfer. Two reduction peaks are observed. (c) The compounds with R i-C4H9, s-C4H9, and c-C6H11 undergo a reversible one-electron oxidation at -20°C. At room temperature, the irreversible chemical reaction following the electron transfer step is too fast to allow the isolation of the electrochemical step. (d) At -20°C, the derivatives with R C2H5, c-C6H11 CH2 and c-C6H11 are adsorbed at the electrode surface. Evidence indicates that the reagent in these reactions is the pentacoordinated species [RCoIII(salen)]. A linear free-energy relationship between E1/2 (for reversible processes) and the Taft polar parameters o* was obtained with a slope of ρ* = 0.25 ± 0.03. As expected, the benzyl derivatives which present mesomeric effects do not fit this polar correlation. The rated of the electrochemical oxidation is also affected by the nature of the ligand R. For the ligands which are strong electron-withdrawing groups and for the benzyl derivatives, the rate of the electrochemical oxidation of the metal ion decreases at room temperature. At lower temperatures, it is suggested that the oxidation to the CoIV-R species is followed by a chemical reaction in which this complex is partly transformed into a CoIII(R*) species, which is reduced at a much more cathodic potential than the Co(IV) species. © 1979.

Electrochemistry of organometallic compounds. Part IV. Oxidations of benzylic derivatives and p-substituted benzylic derivatives of bis(dimethylglyoximato) and bis(salicylaldehyde)o-phenylenediimine cobalt(III) in dimethylformamide

The electrochemical oxidation of some p-substituted benzylic derivatives of Co(III) dimethylglyoximato and Co(III)bis(salicylaldehydc)o-phenylenediimine in dimethylformamide. 0.2 M in tetraethyammonium perchlorate, on a platinum electrode, at several temperatures, is described as an ECE type, the first electrochemical step being a quasi-reversible one-electron charge transfer at room temperature. At temperatures around -20°C, or lower, the influence of the irreversible chemical decomposition of the oxidized species, via a solvent or other nucleophilic-assisted reaction, is negligible. It is suggested that at low temperatures the oxidation to the formally CoIV-R species is followed by an isomerization reaction in which this complex is partially transformed in a CoIII-(R) species or a s π-complex which undergoes an electroreduction at less positive potentials than those corresponding to the reduction of the CoIV-R species. © 1982.

Methyl- and phenylmercury(II) derivatives of 2-mercaptobenzothiazole. Crystal structure of (2-mercaptobenzothiazolato)methylmercury(II)

The complexes MeHgL and PhHgL (HL = 2-mercaptobenzothiazole) have been obtained from the reaction of the ligand with methylmercury hydroxide and phenylmercury acetate, respectively, in methanol. MeHgL, which has been characterized by single-crystal X-ray diffraction analysis (crystal data: triclinic, space group P1, with a = 8.009 (4) Å, b = 10.042 (4) Å, c = 13.074 (3) Å, α = 101.25 (2)°, β = 102.61(3)°, γ = 101.42 (3)°, R = 0.067), crystallizes with two independent molecules, I and I′, contained in each asymmetric unit with a coordination geometry based on the almost linear C-Hg-S group (Hg-S = 2.369 (6) Å, Hg-C = 2.06 (2) Å, and C-Hg-S = 177.7 (7)° for I; Hg-S = 2.375 (6) Å, Hg-C = 2.10 (3) Å, and C-Hg-S = 178.8 (6)° for I′). A secondary intramolecular interaction between the mercury atom and the C=N group of the ring and some weak intermolecular interactions between the metal and sulfur atoms were also found. The vibrational spectra of this compound and the phenylmercury(II) compound are discussed in light of the crystal structure. Diagnostic criteria of the bonding modes for the ligand are assessed. © 1985 American Chemical Society.

Mercury(II) and thallium(III) organometallic derivatives of 2-Mercaptobenzoxazole

Some derivatives of 2-mercaptobenzoxazole (HL) of the type MRnL [M = Hg or Tl, R = Me or Ph and n = 1 (Hg) or 2 (Tl)] have been prepared. The structure of HgMeL has been determined by an X-ray diffraction study; in the crystal there are two independent planar molecules in each asymmetric unit, with the ligand in its thiolic form and an almost linear CHgS linkage. Weak intramolecular and intermolecular secondary interactions complement the mercurysulphur bond. The spectroscopic (IR, Raman, mass, 13C-NMR), conductimetric, and dipolar properties of this and the other compounds are discussed. © 1991.

Synthesis and thermal study of 8-hydroxy-quinoline derivatives of the alkaline Earth metals: I. Strontium complexes

Strontium complexes of 5,7-dibromo-, 5,7-dichloro-, 7-iodo- and 5-chloro-7-iodo-8-hydroxyquinoline were precipitated from an aqueous ammonia and acetone medium. The complexes obtained were Sr[(C9H4ONBr2)2]·2.5H 2O; Sr[(C9H4ONCl2)(OH)]·1.5H2O; Sr[(C9H5ONI)2]·5H2O and Sr[(C9H4ONICl)(OH)]·1.25H2O. The residues of their thermal decomposition were SrBr2; a mixture of SrCl2, SrCO3 and SrO3 SrCO3, and SrCO3, respectively. All were characterized by means of thermogravimetry, differential thermal analysis, complexometry with EDTA, atomic absorption spectroscopy, IR spectroscopy and X-ray diffraction. © 1999 Akadémiai Kiadó.