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Degradação de fármacos em meio aquoso por meio de fotólise e peroxidação fotoassistida.; Degradation of pharmaceuticals compounds in aqueous medium by photolysis and photoassisted peroxidation.

Katsumata, Caroline Pereira
Fonte: Biblioteca Digitais de Teses e Dissertações da USP Publicador: Biblioteca Digitais de Teses e Dissertações da USP
Tipo: Dissertação de Mestrado Formato: application/pdf
Publicado em 28/08/2014 PT
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Estudou-se a degradação dos fármacos acetaminofeno (ACT), atenolol (ATL), bezafibrato (BZF), diclofenaco (DIC) e ibuprofeno (IBU) em solução aquosa através de fotólise e peroxidação fotoassistida. As soluções foram caracterizadas antes e após os processos de fotólise e UV/H₂O₂ quanto à degradação dos fármacos e à remoção de carbono orgânico total. Também foi avaliada a degradação por fotólise dos fármacos em uma matriz real (efluente de estação de tratamento de esgoto, ETE). Os experimentos foram realizados em um reator anular com lâmpada de vapor de mercúrio de baixa pressão de 36 ou 75 W e concentrações iniciais de 5 ou 20 mg L⁻¹ de cada fármaco, em mistura e individualmente, no caso dos estudos de fotólise UV. Os resultados mostraram absorção de radiação UV (254 nm) pelo ACT superior à dos demais fármacos (€=8990 L mol⁻¹ cm⁻¹), e comparativamente inferior para o ATL e IBU (€=725 e 1080 L mol⁻¹ cm⁻¹, respectivamente). Não houve degradação por hidrólise após 24h em qualquer pH. O DIC e o BZF degradaram-se mais rapidamente, independentemente do processo fotoassistido. As concentrações de DIC nos experimentos realizados com [DIC]0=5 mg L⁻¹ ficaram abaixo do limite de detecção após 20 minutos de irradiação. Na presença de H H₂O₂ as concentrações dos contaminantes ficaram abaixo do limite de detecção após 50 minutes para concentrações iniciais de 20 mg L⁻¹. Os resultados dos ensaios de toxicidade nos experimentos realizados com a mistura de fármacos mostraram valores de CE50 inferiores aos valores obtidos nos experimentos com a solução dos fármacos individuais. Os valores de TOC apresentaram redução de até 13% ao final de 120 minutos...

The effect of ionic strength on the structural organization of dioctadecyldimethylammonium bromide in aqueous solution

Feitosa, E.; Barreleiro, PCA; Galembeck, F.
Fonte: Springer Publicador: Springer
Tipo: Conferência ou Objeto de Conferência Formato: 163-168
ENG
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High-curvature and stabilized vesicles of dioctadecyldimethylammonium bromide (DODABr) can be formed spontaneously in aqueous electrolytic solution. It is shown by cryo-transmission electron microscopy that 5.0 mM DODABr molecules associate in water at a temperature above its gel-to-liquid-crystalline phase transition temperature (T(m)approximate to45 degreesC) in a variety of complex bilayer structures. However, in the presence of NaCl the preferred structures formed are unilamellar and bilamellar vesicles with high curvature and the dispersion is polydisperse in size and geometry, but the main vesicle population contains spherical, flattened and smoothed structures. It is, however, less polydisperse than the corresponding salt-free dispersion, and the size polydispersity and the vesicle curvature radius tend to decrease with NaCl concentration. Long cylindrical bilamellar vesicles, with a very thin water layer separating the bilayers are also formed in the presence of 10 mM NaCl. The effect of the ionic strength on T-m, obtained by differential scanning calorimetry, is shown to depend on the nature of the counterion: Br- decreases, whereas Cl- increases Tm of DODABr, indicating different affinity of these counterions for the vesicle surfaces.

Small-angle X-ray scattering study of the smart thermo-optical behavior of zirconyl aqueous colloids

Chiavacci, L. A.; Bourgaux, C.; Briois, V; Pulcinelli, S. H.; Santilli, C. V.
Fonte: Wiley-Blackwell Publicador: Wiley-Blackwell
Tipo: Artigo de Revista Científica Formato: 592-596
ENG
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The smart thermo-optical systems studied here are based on the unusual thermoreversible sol-gel transition of zirconyl chloride aqueous solution modified by sulfuric acid in the molar ratio Zr/SO4:3/1. The transparency to the visible light changes during heating due to light scattering. This feature is related to the aggregates growth that occurs during gelation. These reversible changes can be controlled by the amount of chloride ions in solution. The thermoreversible sol-gel transition temperature increases from 323 to 343 K by decreasing the molar ratio Cl/Zr from 7.0 to 1.3. In this work the effect of the concentration of chloride ions on the structural characteristics of the system has been analyzed by in situ SAXS measurements during the sol-gel transition carried out at 323 and 333 K. The experimental SAXS curves of sols exhibit three regions at small, medium and high scattering vectors characteristics of Guinier, fractal and Porod regimes, respectively. The radius of primary particles, obtained from the crossover between the fractal and Porod regimes, remains almost invariable with the chloride concentration, and the value (4 Angstrom) is consistent with the size of the molecular precursor. During the sol-gel transition the aggregates grow with a fractal structure and the fractal dimensionality decreases from 2.4 to 1.8. This last value is characteristic of a cluster-cluster aggregation controlled by a diffusion process. Furthermore...

Preparation and evaluation of magnetic chitosan particles modified with ethylenediamine and Fe(III) for the removal of Cr(VI) from aqueous solutions

Toledo,Thiago V.; Bellato,Carlos R.; Souza,Carlos H. Ferreira de; Domingues,Junielly T.; Silva,Danilo de C.; Reis,César; Fontes,Maurício P. Ferreira
Fonte: Sociedade Brasileira de Química Publicador: Sociedade Brasileira de Química
Tipo: Artigo de Revista Científica Formato: text/html
Publicado em 01/01/2014 EN
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The adsorption of Cr(VI) in aqueous solution by magnetic particles of crosslinked chitosan-ethylenediamine-Fe(III) (MPCh-EDA-FeCL) was studied in a batch system. Fe3+ in the MPCh-EDA-FeCL permitted that adsorption of Cr(VI) occurred with maximum efficiency between pH 3 and 11. The maximum adsorption capacity at pH 7.0 was 81.04 mg g-1 at 25 ºC. The adsorption kinetic process was described by the pseudo-second-order model. Thermodynamic parameters indicated spontaneous, exothermic and chemical adsorption nature. The adsorbent was successively regenerated using a 0.1 mol L-1 NaOH solution. Results were satisfactory for treatment of wastewater from the electroplating industry.

Porous carbon obtained by the pyrolysis of TiO2/poly(furfuryl alcohol) nanocomposite: preparation, characterization and utilization for adsorption of reactive dyes from aqueous solution

Almeida Filho,Cláudio de; Zarbin,Aldo J. G.
Fonte: Sociedade Brasileira de Química Publicador: Sociedade Brasileira de Química
Tipo: Artigo de Revista Científica Formato: text/html
Publicado em 01/10/2006 EN
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This study reports the preparation of high surface area amorphous carbon by pyrolysis of TiO2/poly(furfuryl alcohol) nanocomposite. This nanocomposite was synthesized by hydrolysis of titanium tetra-isopropoxide/furfuryl alcohol mixture. All samples were characterized by XRD, FT-IR, Raman spectroscopy and transmission electron microscopy. The results indicated the effective FA polymerization on TiO2 (anatase) nanoparticles and polymer conversion to amorphous carbon after pyrolysis, simultaneously with TiO2 anatase-rutile phase transition. After the oxide nanoparticles dissolution by an aqueous HF solution the obtained carbon was extremely porous, with high surface area (700 m² g-1), similar to a carbon foam. With this new carbon material we carried out a study of kinetic of the adsorption of the reactive black 5 (RB5) azo-dye.

On the acidity and reactivity of HNO in aqueous solution and biological systems

Bartberger, Michael D.; Fukuto, Jon M.; Houk, K. N.
Fonte: The National Academy of Sciences Publicador: The National Academy of Sciences
Tipo: Artigo de Revista Científica
Publicado em 27/02/2001 EN
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The gas phase and aqueous thermochemistry and reactivity of nitroxyl (nitrosyl hydride, HNO) were elucidated with multiconfigurational self-consistent field and hybrid density functional theory calculations and continuum solvation methods. The pKa of HNO is predicted to be 7.2 ± 1.0, considerably different from the value of 4.7 reported from pulse radiolysis experiments. The ground-state triplet nature of NO− affects the rates of acid-base chemistry of the HNO/NO− couple. HNO is highly reactive toward dimerization and addition of soft nucleophiles but is predicted to undergo negligible hydration (Keq = 6.9 × 10−5). HNO is predicted to exist as a discrete species in solution and is a viable participant in the chemical biology of nitric oxide and derivatives.

Diffusion of lysozyme chloride in water and aqueous potassium chloride solutions.

Cadman, A D; Fleming, R; Guy, R H
Fonte: PubMed Publicador: PubMed
Tipo: Artigo de Revista Científica
Publicado em /03/1982 EN
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The diffusion of lysozyme chloride in aqueous solution has been studied at 25 degrees C using the Goüy interferometric technique. The concentration dependence of the diffusion coefficient in water has been measured over the concentration range 1.1599-9.1556 gcm-3 and the results suggest a value of D 25, w at infinite dilution of 5.838 x 10(-6) cm2s-1. The variation in diffusion coefficient with ionic strength has also been considered by following the diffusion of 0.45% lysozyme chloride in a series of potassium chloride solutions. The value of D in 0.15 M KCl has been found to be approximately one quarter of that in water alone an the diffusion coefficient has been shown to increase markedly as the KCl concentration is reduced below 0.05 M. Interpretation of these observations involves consideration of solution electrostatic effects.

DETERIORATION OF CRYSTALLINE STROPHANTHIN IN AQUEOUS SOLUTION : ITS RELATION TO HYDROGEN ION CONCENTRATION AND A METHOD FOR ITS PREVENTION.

Levy, Robert L.; Cullen, Glenn E.
Fonte: The Rockefeller University Press Publicador: The Rockefeller University Press
Tipo: Artigo de Revista Científica
Publicado em 29/02/1920 EN
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1. Many of the glass containers commonly used in the laboratory, and most of the glass ampules employed in marketing sterile solutions for hypodermic or intravenous medication, yield sufficient alkali on autoclaving, to change the reaction of distilled water from pH 6.0 to pH 9.0. 2. This increase in alkalinity is sufficient to render biologically inert and partially to decompose aqueous solutions of crystalline strophanthin in the concentration ordinarily employed in the clinic. 3. It is suggested that for clinical use crystalline strophanthin be dissolved in 0.02 M standard phosphate solution at pH 7.0, and marketed in hard glass ampules, thereby insuring stability of reaction with preservation of biologic activity. 4. It should be borne in mind, both by laboratory worker and pharmacist, that the alkali yielded, on heating, by soft glass containers may be responsible for a considerable alteration in the hydrogen ion concentration of their contents.

Myochrysine Solution Structure and Reactivity

Elder, R. C.; Jones, William B.; Zhao, Zheng; Dorsey, John G.; Tepperman, Katherine
Fonte: Hindawi Publishing Corporation Publicador: Hindawi Publishing Corporation
Tipo: Artigo de Revista Científica
Publicado em //1994 EN
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We have determined the framework structure of Myochrysine (disodium gold(I)thiomalate) in the solid state and extremely concentrated aqueous solution, previously. It consists of an open chain polymer with linear gold coordination to two thiolates from the thiomalic acid moieties which bridge between pairs of gold atoms providing an Au-S-Au angle of 95°. The question remained: was this structure relevant to the dilute solutions of drugs administered and the still lower concentrations of gold found in the bodies of patients (typically 1 ppm Au in blood and urine or 5 μM in Au). We have provided an answer to that question using extended X-ray absorption spectroscopy (EXAFS) and capillary zone electrophoresis (CZE). EXAFS studies confirm that the polymeric structure with two sulfur atoms per gold atom persists from molar concentrations down to millimolar concentrations. CZE is able to separate and detect Myochrysine at millimolar levels. More importantly, at micromolar levels Myochrysine solutions exhibit identical CZE behavior to that measured at millimolar levels. Thus, aqueous solutions of the drug remain oligomeric at concentrations commensurate with those found in patient blood and urine.

Effects of the Ionic Composition and Water Potential of Aqueous Solution on the Activity and Survival of Orrina phyllobia

Robinson, A. F.; Orr, C. C.; Heintz, C. E.
Fonte: Society of Nematologists Publicador: Society of Nematologists
Tipo: Artigo de Revista Científica
Publicado em /01/1984 EN
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The activity and survival of Orrina phyllobia fourth-stage juveniles (J4) were examined in aqueous solutions representing 96 combinations of eight predominant soil solution ions at total concentrations of 100, 200, and 1,000 meq/liter. Various water potentials were imposed by the addition of mannitol or polyethylene glycol to ionic solutions. Nematode longevity increased as water potential was decreased. Longevity was approximately doubled at a water potential of -23 × 10⁵ Pa and more than tripled at -60 × 10⁵ Pa. No combination oflons at 200 meq/liter was lethal after a 6-day exposure. Several ion combinations significantly increased longevity at -10 and -23 × 10⁵ Pa. Single cation Na⁺ solutions consistently inhibited activity and more than doubled nematode longevity.

Development of a Microelectrode Array Sensing Platform for Combination Electrochemical and Spectrochemical Aqueous Ion Testing

Gardner, Robert D.; Zhou, Anhong; Zufelt, Nephi A.
Fonte: PubMed Publicador: PubMed
Tipo: Artigo de Revista Científica
Publicado em 02/02/2009 EN
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A microelectrode array sensor platform was designed and fabricated to increase diversity, flexibility, and versatility of testing capabilities over that of traditionally reported sensor platforms. These new sensor platforms consist of 18 individual addressable microelectrodes, photolithography fabricated, that employ a glass base substrate and a resist polymer layer that acts as an insulating agent to protect the circuitry and wiring of the sensor from undesired solution interactions. Individually addressable microelectrodes increase diversity by allowing isolated electrochemical testing between electrodes, global array testing, or some combination of electrodes to perform electrochemical methods. Furthermore, because of the optical transparency of the glass base substrate and the resist mask layer, along with the small size of the electrode array, spectrochemical analysis is possible within the sample area that acts as electrochemical cell and cuvette, while the microelectrode array passively resides within the optical path length during spectrochemical testing. This unique arrangement offers improved testing possibilities for various applications, including simultaneous electrochemical and spectrochemical analysis in environmental testing...

Solid State and Solution Dynamics of Pyridine Based Tetraaza-Macrocyclic Lanthanide Chelates Possessing Phosphonate Ligating Functionality (Ln-PCTMB): Effect on Relaxometry and Optical Properties

Kiefer, Garry E.; Woods, Mark
Fonte: PubMed Publicador: PubMed
Tipo: Artigo de Revista Científica
Publicado em 21/12/2009 EN
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The macrocyclic ligand 3,6,9-tris(methylenebutyl phosphonic acid)-3,6,9-15-tetraazabicyclo [9.3.1]pentadeca-1(15),11,13-triene (PCTMB) was synthesized and complexes of Eu3+, Tb3+, and Gd3+ studied by X-ray crystallography, luminescence, and relaxometry. In the crystal these complexes are dimeric and possess 8-coordinate Ln3+ centers that are linked by bridging phosphonates. The rigidity introduced by the pyridyl nucleus forces the EuPCTMB and TbPCTMB to adopt a twisted snub disphenoid (TSD) coordination geometry. Examination of the 5D0 → 7F0 luminescent transition of EuPCTMB in the solid state confirmed the existence of a single distinct Eu3+ coordination environment, whereas two Eu3+ coordination environments were observed in aqueous solution. Lifetime analysis of aqueous TbPCTMB solutions determined that q = 0.1 and q = 1.0 for the two coordination environments and Stern-Volmer quenching constants (KSVτ = 1101 M−1, KSVΦ = 40780 M−1) support the presence of a monomer/dimer equilibrium. Relaxivity studies of GdPCTMB in H2O/CH3OH exhibited a concentration dependency (0.02 mM –10.00 mM) ranging from r1 = 7.0 mM−1s−1 to 4.0 mM−1s−1 consistent with the trend observed by luminescence.

Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution

Tavagnacco, Letizia; Schnupf, Udo; Mason, Philip E.; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W.
Fonte: PubMed Publicador: PubMed
Tipo: Artigo de Revista Científica
EN
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Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly-developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molecules, which was not sensitive to the water model used. As expected, extensive aggregation of the caffeine molecules was observed, with the molecules stacking their flat faces against one another like coins, with their methylene groups staggered to avoid steric clashes. A dynamic equilibrum was observed between large n-mers, including stacks with all eight solute molecules, and smaller clusters, with the calculated osmotic coefficient being in acceptable agreement with the experimental value. The insensitivity of the results to water model and the congruence with experimental thermodynamic data suggest that the observed stacking interactions are a realistic representation of the actual association mechanism in aqueous caffeine solutions.

UV – INDUCED SYNTHESIS OF AMINO ACIDS FROM AQUEOUS STERILIZED SOLUTION OF AMMONIUM FORMATE AND AMMONIA UNDER HETROGENEOUS CONDITIONS

Bisht, G.; Bisht, L. S.
Fonte: Medknow Publications & Media Pvt Ltd Publicador: Medknow Publications & Media Pvt Ltd
Tipo: Artigo de Revista Científica
Publicado em //1990 EN
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Irradiation of sterilized aqueous solution of ammonium formate and ammonia with UV light in the presence and or absence of certain inorganic sensitizers for 25 hrs. gave six ninhydrin positive products in appreciable amounts. Out of the six products observed fiver were characterized as lysine, serine, glutemic acid, n-amino butyric acid and leucine. The sensitizing effect of additives on ammonium formate was observed in the order; uranium oxide > ammonium formate > ferric oxide > arsenic oxide.

Aqueous Speciation and Electrochemical Properties of a Water-Soluble Manganese Phthalocyanine Complex#

Blakemore, James D.; Hull, Jonathan F.; Crabtree, Robert H.; Brudvig, Gary W.
Fonte: PubMed Publicador: PubMed
Tipo: Artigo de Revista Científica
EN
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The speciation behavior of a water-soluble manganese(III) tetrasulfonated phthalocyanine complex was investigated with UV-visible and electron paramagnetic resonance (EPR) spectroscopies, as well as cyclic voltammetry. Parallel-mode EPR (in dimethylformamide:pyridine solvent mix) reveals a six-line hyperfine signal, centered at a g-value of 8.8, for the manganese(III) monomer, characteristic of the d4 S=2 system. The color of an aqueous solution containing the complex is dependent upon the pH of the solution; the phthalocyanine complex can exist as a water-bound monomer, a hydroxide-bound monomer, or an oxo-bridged dimer. Addition of coordinating bases such as borate or pyridine changes the speciation behavior by coordinating the manganese center. From the UV-visible spectra, complete speciation diagrams are plotted by global analysis of the pH-dependent UV-visible spectra, and a complete set of pKa values is obtained by fitting the data to a standard pKa model. Electrochemical studies reveal a pH-independent quasi-reversible oxidation event for the monomeric species, which likely involves oxidation of the organic ligand to the radical cation species. Adsorption of the phthalocyanine complex on the carbon working electrode was sometimes observed. The pKa values and electrochemistry data are discussed in the context of the development of mononuclear water-oxidation catalysts.

Molecular Simulations of RNA 2’-O-Transesterification Reaction Models in Solution

Radak, Brian K.; Harris, Michael E.; York, Darrin M.
Fonte: PubMed Publicador: PubMed
Tipo: Artigo de Revista Científica
EN
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We employ quantum mechanical/molecular mechanical umbrella sampling simulations to probe the free energy surfaces of a series of increasingly complex reaction models of RNA 2’-O-transesterification in aqueous solution under alkaline conditions. Such models are valuable for understanding the uncatalyzed processes underlying catalytic cleavage of the phosphodiester backbone of RNA, a reaction of fundamental importance in biology. The chemically reactive atoms are modeled by the AM1/d-PhoT quantum model for phosphoryl transfer, whereas the aqueous solvation environment is modeled with a molecular mechanics force field. Several simulation protocols were compared that used different ionic conditions and force field models. The results provide insight into how variation of the structural environment of the nucleophile and leaving group affects the free energy profile for the transesterification reaction. Results for a simple RNA backbone model are compared with recent experiments by Harris et al. on the specific base catalyzed cleavage of a UpG dinucleotide. The calculated and measured free energies of activation match extremely well (ΔF‡ = 19.9–20.8 versus 19.9 kcal/mol). Solvation is seen to play a crucial role and is characterized by a network of hydrogen bonds that envelopes the pentacoordinate dianionic phosphorane transition state and provides preferential stabilization relative to the reactant state.

Evaluation of an Adsorbent Based on Agricultural Waste (Corn Cobs) for Removal of Tyrosine and Phenylalanine from Aqueous Solutions

Alves, Cibele C. O.; Franca, Adriana S.; Oliveira, Leandro S.
Fonte: Hindawi Publishing Corporation Publicador: Hindawi Publishing Corporation
Tipo: Artigo de Revista Científica
EN
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Adsorption of phenolic amino acids, such as phenylalanine and tyrosine, is quite relevant for the production of protein hydrolysates used as dietary formulations for patients suffering from congenital disorders of amino acid metabolism, such as phenylketonuria. In this study, an adsorbent prepared from corn cobs was evaluated for the removal of tyrosine (Tyr) from both a single component solution and a binary aqueous solution with phenylalanine (Phe). The adsorption behavior of tyrosine was similar to that of phenylalanine in single component solutions, however, with a much lower adsorption capacity (14 mg g−1 for Tyr compared to 109 mg g−1 for Phe). Tyr adsorption kinetics was satisfactorily described by a pseudosecond-order model as it was for Phe. In adsorption equilibrium studies for binary mixtures, the presence of Tyr in Phe solutions favored Phe faster adsorption whereas the opposite behavior was observed for the presence of Phe in Tyr solutions. Such results indicate that, in binary systems, Phe will be adsorbed preferably to Tyr, and this is a welcome feature when employing the prepared adsorbent for the removal of Phe from protein hydrolysates to be used in dietary formulations for phenylketonuria treatment.

Diclofenac Salts, VIII. Effect of the Counterions on the Permeation through Porcine Membrane from Aqueous Saturated Solutions

Fini, Adamo; Bassini, Glenda; Monastero, Annamaria; Cavallari, Cristina
Fonte: MDPI Publicador: MDPI
Tipo: Artigo de Revista Científica
Publicado em 12/09/2012 EN
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The following bases: monoethylamine (EtA), diethylamine (DEtA), triethylamine (TEtA), monoethanolamine (MEA), diethanolamine (DEA), triethanolamine (TEA), pyrrolidine (Py), piperidine (Pp), morpholine (M), piperazine (Pz) and their N-2-hydroxyethyl (HE) analogs were employed to prepare 14 diclofenac salts. The salts were re-crystallized from water in order to obtain forms that are stable in the presence of water. Vertical Franz-type cells with a diffusional surface area of 9.62 cm2 were used to study the permeation of these diclofenac salts from their saturated solutions through an internal pig ear membrane. The receptor compartments of the cells contained 100 mL of phosphate buffer (pH 7.4); a saturated solution (5 mL) of each salt was placed in the donor compartment, thermostated at 37 °C. Aliquots were withdrawn at predetermined time intervals over 8 h and then immediately analyzed by HPLC. Fluxes were determined by plotting the permeated amount, normalized for the membrane surface area versus time. Permeation coefficients were obtained dividing the flux values J by the concentration of the releasing phase—that is, water solubility of each salt. Experimental results show that fluxes could be measured when diclofenac salts with aliphatic amines are released from a saturated aqueous solution. Different chemical species (acid...

Temperature Dependence of the Complexation Mechanism of Celecoxib and Hydroxyl-β-cyclodextrin in Aqueous Solution

Chiang, Po-Chiang; Shi, Yue; Cui, Yong
Fonte: MDPI Publicador: MDPI
Tipo: Artigo de Revista Científica
Publicado em 13/08/2014 EN
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Hydroxypropyl-β-cyclodextrin (HP-β-CD) is commonly used as a complexation reagent to solubilize compounds with poor aqueous solubility to improve in vivo dosing. However, the degree of solubility enhancement was often limited by the formation of only a 1:1 complex and a low complexation constant (K). Such a limitation can be significantly improved by the formation of 1:2 complexes in some cases. Despite the understanding of the solubility advantage of the formation of the 1:2 complexes, there is no systematic understanding that could drive for the formation of 1:2 complexes. Thus, in most cases, the formation of 1:2 complexes was limited by observation bases. In this study, we pioneer the usages of molecular dynamics (MD) simulation to understand the phenomena of a model drug of celecoxib (CCB) and HP-β-CD. It has been reported that celecoxib (CCB) forms 1:1 complexes with cyclodextrin in solution; however, some data suggest the existence of a 1:2 complex. The simulation results suggest that a transition state of CCB and HP-β-CD may exit at a higher temperature of CCB and HP-β-CD; a model drug, such as celecoxib (CCB), that is known to form 1:1 complexes can achieve a higher degree of complexation (1:2) and obtain much improved solubility when the same amount of cyclodextrin was used and demonstrated in vitro. The simulation results of CCB and HP-β-CD could be a model system that may provide important insights into the inclusion mechanism.

Stability and Solution Structure of Binary and Ternary Cu(II) Complexes with l-Glutamic Acid and Diamines as Well as Adducts in Metal-Free Systems in Aqueous Solution

Bregier-Jarzebowska, Romualda
Fonte: Springer US Publicador: Springer US
Tipo: Artigo de Revista Científica
EN
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Binary and ternary complexes of copper(II) with l-glutamic acid (Glu) and diamines 1,3-diaminopropane and 1,4-diaminobutane, putrescine (tn, Put), as well as adducts formed in the metal-free systems, have been investigated in aqueous solutions. The types of complexes formed and their overall stability constants were established on the basis of computer analysis of potentiometric results. The reaction centers and the modes of interaction were identified on the basis of spectroscopic studies (NMR, Vis and EPR). In the ligands studied the interaction centers are the oxygen atoms from carboxyl groups, nitrogen atom from the amine group of glutamic acid and the nitrogen atoms from amine groups of the diamines. The centers of noncovalent interaction in the adducts that formed in the metal-free systems are also potential sites of metal ion coordination, which is important in biological systems. In the Glu–diamine systems, molecular complexes of the (Glu)Hx(diamine) type are formed. In the (Glu)H2(tn) adduct, in contrast to the corresponding complex with Put, an inversion effect was observed in which the first deprotonated amine group of tn became a negative reaction center and interacted with the protonated amine groups from Glu. Depending on the pH...