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21.
22.
Pedro A. Fernandes Elsa S. Henriques Vineet Pande Maria. J. Ramos Ana R. R. Maia André A. S. Almeida Bruno F. B. Silva Carla M. S. Ribeiro César F. B. Ribeiro David S. M. Ribeiro Diana A. P. Fonseca Eva M. S. Cunha Filipe R. N. C. Maia Joana A. A. Pereira João P. G. Pacheco Joaquim A. A. D. Ferreira Liliana R. C. Matos Manuel A. B. P. Pinto Maria C. S. Borges Paulo J. C. R. Magalhães Pedro F. R. D. Teixeira Pedro N. B. C. Veloso Ricarte J. F. Ferreira Sandro S. Gomes Tiago F. Barros Tiago S. J. T. Selão Virgínia M. M. C. Fernandes 《Theoretical chemistry accounts》2005,113(4):197-204
We present a series of new inhibitors of the association between nuclear factor kappa B (NF-B) and the corresponding B site in DNA. They were designed using the lead compound 15-deoxy-12,14 -prostaglandin J2 (PGJ2), which is a natural product with demonstrated inhibitory efficiency for this system. First, the binding mode of PGJ2 to NF-B was unraveled by GOLD docking calculation. Subsequently, substitutions were made to PGJ2 to optimize its association with NF-B. Care was taken not to strongly increase the reactivity of the new compounds, and to keep the overall shape, size and hydrophilicity of the lead compound, which should render them a similar bioavailability. Molecular mechanics calculations were performed to decide on the suitability of the substitutions, and to evaluate the energies of association with NF-B. Density functional theory calculations were performed also to study the overall reactivity of the substituted drugs towards NF-B. Important general conclusions were obtained, concerning the improvement of these natural inhibitors; namely, a set of rational methodologies were deduced to improve the association between the PGJ2 derivatives and NF-B, and their efficiency demonstrated by generating a set of substituted complexes, some of them with a very much increased affinity for NF-B, opening new doors to enlarge the therapeutic capabilities of this class of drugs. 相似文献
23.
Wagner?M.?Teles Flávia?C.?Machado Carlos?A.?Montanari Carlos?A.?L.?FilgueirasEmail author Terence?C.?Jenkins 《Transition Metal Chemistry》2005,30(6):733-737
The mesoionic compound, 1,4,5-triazole-2-thiolate, is a versatile ligand, capable of binding metal centres in different ways. The present study shows how it reacts with the bridging platinum(II) complex μ-dichlorobis[(chlorotriethylphosphineplatinum(II)], [Pt2(PEt3)2Cl4], originating a bimetallic complex. Both the sulphur atom and nitrogen 3 behave as basic sites, coordinating different platinum centres. An interesting isomerization process, shown by 31P{1H} n.m.r. spectroscopy, occurs at the S-bonded platinum moiety, resulting in a fluxional behaviour of the complex. It is also shown to target CT-DNA with moderate binding affinity.To the memory of Dr. Wagner M. Teles (1971–2004). 相似文献
24.
L. C. Machado A. A. L. Marins E. J. B. Muri J. A. S. Lacerda V. O. Balthar P. F. Fulvio J. C. C. Freitas 《Journal of Thermal Analysis and Calorimetry》2004,75(2):615-621
This paper presents the reactions of synthesis between the ligand sodium diphenylamine-4-sulfonate and the lanthanum(III)
chloride hydrated. The compounds (LaCl3)2·(C12H10NSO3Na)3·2(CH3CH2OH) (A) and (LaCl3)·(C12H10NSO3Na)·(CH3CH2OH)·12H2O (B) were obtained using the solvents ethanol and methanol (synthesis A) and ethanol and water (synthesis B). The produced
compounds and the ligand were characterized by thermogravimetric and differential thermogravimetric analysis, IR spectroscopy
and elemental analysis of sodium, carbon, hydrogen, nitrogen, sulfur, chlorine and lanthanum, whereas the residues from thermal
decomposition were investigated by X-ray diffractometry.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
25.
Marcos Mandaji Tiago Buckup Rafael Rech Ricardo Rego Bordalo Correia Tarso Ledur Kist 《Talanta》2007,71(5):1998-2002
The performance of fluorescence detectors in capillary electrophoresis is maximized when the excitation light intensity is modulated in time with optimal frequencies. This is especially true when photomultiplier tubes are used to detect the fluorescent light. The photomultiplier tube amplified raw output signal can in principle be captured directly by a personal computer sound card (PCSC) and processed by a lock-in emulated by software. This possibility is demonstrated in the present work and the performance of this new setup is compared with a traditional data acquisition system. The results obtained with this “PCSC and lock-in emulated by software” were of the same quality or even better compared to that obtained by conventional time integrators (Boxcars) and data acquisition boards. With PCSC the limits of detection (LOD) found for both naphthalene-2,3-dicarboxaldehyde-derivatized tyrosine and alanine were 3.3 and 3.5 fmol (injection of 5 nL of samples at 0.66 and 0.70 μmol/L), respectively. This is at least three times better compared to conventional systems when light emitting diodes (LEDs) are used as the excitation source in fluorescence detectors. The PCSC linear response range was also larger compared to conventional data acquisition boards. This scheme showed to be a practical and convenient alternative of data acquisition and signal processing for detection systems used in capillary electrophoresis. 相似文献
26.
The partial hydrogenation of benzene to cyclohexene by nanoscale ruthenium catalysts in imidazolium ionic liquids 总被引:3,自引:0,他引:3
Silveira ET Umpierre AP Rossi LM Machado G Morais J Soares GV Baumvol IJ Teixeira SR Fichtner PF Dupont J 《Chemistry (Weinheim an der Bergstrasse, Germany)》2004,10(15):3734-3740
The controlled decomposition of an Ru(0) organometallic precursor dispersed in 1-n-butyl-3-methylimidazolium hexafluorophosphate (BMI.PF(6)), tetrafluoroborate (BMI.BF(4)) or trifluoromethane sulfonate (BMI.CF(3)SO(3)) ionic liquids with H(2) represents a simple and efficient method for the generation of Ru(0) nanoparticles. TEM analysis of these nanoparticles shows the formation of superstructures with diameters of approximately 57 nm that contain dispersed Ru(0) nanoparticles with diameters of 2.6+/-0.4 nm. These nanoparticles dispersed in the ionic liquids are efficient multiphase catalysts for the hydrogenation of alkenes and benzene under mild reaction conditions (4 atm, 75 degrees C). The ternary diagram (benzene/cyclohexene/BMI.PF(6)) indicated a maximum of 1 % cyclohexene concentration in BMI.PF(6), which is attained with 4 % benzene in the ionic phase. This solubility difference in the ionic liquid can be used for the extraction of cyclohexene during benzene hydrogenation by Ru catalysts suspended in BMI.PF(6). Selectivities of up to 39 % in cyclohexene can be attained at very low benzene conversion. Although the maximum yield of 2 % in cyclohexene is too low for technical applications, it represents a rare example of partial hydrogenation of benzene by soluble transition-metal nanoparticles. 相似文献
27.
G. D. Meneses L. M. Brescansin M. -T. Lee S. E. Michelin L. E. Machado G. Csanak 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1994,30(2):173-175
We have applied the density matrix formalism and the distorted-wave approximation to calculate the Stokes parameters for thed 3 Π u ? (v=0,1,2,3;N=1) states of H2 excited from the X1 ∑ g + (v=0,N=1) state by electron impact at the incident energies ranging from 15 to 40 eV. Our results show that these parameters are nearly independent of the vibrational quantum number of the excited states. However, the polarization of the radiation emitted by the target in the subsequent decay process increases with increasing incident energies. 相似文献
28.
C. S. Bentivoglio Ruiz L. D. B. Machado J. E. Volponi E. Segura Pino 《Journal of Thermal Analysis and Calorimetry》2004,75(2):507-512
Radiation curing is an environmentally-friendly technology. Furthermore, radiation curing is a faster, energy saving and more
efficient industrial process than the heat-curable process. One of the most important requirements for the widespread application
of UV curable coatings in the coating industry is that they are stable vs. atmospheric degradation. Today's state of the art
in oxidative drying and thermosetting coatings is the use of light stabilizers to protect polymers vs. the damage of outdoor
exposure. Oxygen has a detrimental effect on the cure response of free radical systems, especially in thin-film coatings.
Differential photocalorimetry (photo-DSC) was used to investigate the oxygen effect and the use of light stabilizers on UV
curing of photocurable formulations based on acrylate materials. Coating thickness influence was also considered.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
29.
Chistiane Mendes Feitosa José Machado Moita Neto Graziella Ciaramella Moita 《The Chemical Educator》1999,4(1):16-18
To provide an application for the method of linear least squares to data collected in a laboratory, a beaker with water is heated in a microwave oven, and the water temperature is measured as a function of heating variables (time and oven setting). This procedure enables a student to obtain a regression line for each oven setting, and to evaluate the intercept and slope of this line and compare them with the initial temperature of the water and the heating versus oven setting relationship described in the microwaves manufacturers manual. They also are asked to identify any sources of errors observed in this experiment. 相似文献
30.
An anionic sensor based on Reichardt’s betaine is described here. The dye is blue-green in chloroform but becomes colorless under protonation. Increasing amounts of different anions were added into the solution of the protonated dye. The addition of F− and caused the reappearance of the original blue-green color, while the addition of I− made the solution of the protonated dye yellow. The observations are discussed based on the fact that F− and can act as bases accepting a proton from the protonated dye and also in relation to the formation of a complex between the protonated dye and iodide. 相似文献