Automated NMR structure determination and disulfide bond identification of the myotoxin crotamine from Crotalus durissus terrificus

Crotamine is one of four major components of the venom of the South American rattlesnake Crotalus durissus terrificus. Similar to its counterparts in the family of the myotoxins, it induces myonecrosis of skeletal muscle cells. This paper describes a new NMR structure determination of crotamine in aqueous solution at pH 5.8 and 20 degrees C, using standard homonuclear (1)H NMR spectroscopy at 900 MHz and the automated structure calculation software ATNOS/CANDID/DYANA. The automatic NOESY spectral analysis included the identification of a most likely combination of the six cysteines into three disulfide bonds, i.e. Cys4-Cys36, Cys11-Cys30 and Cys18-Cys37; thereby a generally applicable new computational protocol is introduced to determine unknown disulfide bond connectivities in globular proteins. A previous NMR structure determination was thus confirmed and the structure refined. Crotamine contains an alpha-helix with residues 1-7 and a two-stranded anti-parallel beta-sheet with residues 9-13 and 34-38 as the only regular secondary structures. These are connected with each other and the remainder of the polypeptide chain by the three disulfide bonds, which also form part of a central hydrophobic core. A single conformation was observed, with Pro13 and Pro21 in the trans and Pro20 in the cis-form. The global fold and the cysteine-pairing pattern of crotamine are similar to the beta-defensin fold, although the two proteins have low sequence homology, and display different biological activities. (c) 2005 Elsevier Ltd. All rights reserved.

Comparative in vitro study of the shear bond strength of brackets bonded with restorative and orthodontic resins

The aim of this study was to evaluate the shear bond strength of brackets bonded with different restorative systems and compare it with that afforded by an established orthodontic bonding system. Seventy human bicuspids were used, divided into five different groups with 14 teeth each. Whereas a specific orthodontic bonding resin (Transbond (TM) XT) was used in the control group, the restorative systems Charisma, Tetric Ceram, TPH Spectrum and Z100 were used in the other four groups. Seven days after bonding the brackets to the samples, shear forces were applied under pressure in a universal testing machine. The data collected was evaluated using the ANOVA test and, when a difference was identified, the Tukey test was applied. A 5% level of significance was adopted. The mean results of the shear bond strength tests were as follows: Group 1 (Charisma), 14.98 MPa; Group 2 (Tetric Ceram), 15.16 MPa; Group 3 (TPH), 17.70 MPa; Group 4 (Z100), 13.91 MPa; and Group 5 or control group (Transbond (TM) XT), 17.15 MPa. No statistically significant difference was found among the groups. It was concluded that all tested resins have sufficient bond strength to be recommended for bonding orthodontic brackets.

Ceramic Primer Heat-Treatment Effect on Resin Cement/Y-TZP Bond Strength

The purpose of this study was to evaluate the effect of different heat-treatment strategies for a ceramic primer on the shear bond strength of a 10-methacryloyloxydecyl-dihydrogen-phosphate (MDP)-based resin cement to a yttrium-stabilized tetragonal zirconia polycrystal (Y-TZP) ceramic. Specimens measuring 4.5 x 3.5 x 4.5 mm(3) were produced from Y-TZP presintered cubes and embedded in polymethyl methacrylate (PMMA). Following finishing, the specimens were cleaned using an ultrasound device and distilled water and randomly divided into 10 experimental groups (n=14) according to the heat treatment of the ceramic primer and aging condition. The strategies used for the experimental groups were: GC (control), without primer; G20, primer application at ambient temperature (20 degrees C); G45, primer application + heat treatment at 45 degrees C; G79, primer application + heat treatment at 79 degrees C; and G100, primer application + heat treatment at 100 degrees C. The specimens from the aging groups were submitted to thermal cycling (6000 cycles, 5 degrees C/55 degrees C, 30 seconds per bath) after 24 hours. A cylinder of MDP-based resin cement (2.4 mm in diameter) was constructed on the ceramic surface of the specimens of each experimental group and stored for 24 hours at 37 degrees C. The specimens were submitted to a shear bond strength test (n=14). Thermal gravimetric analysis was performed on the ceramic primer. The data obtained were statistically analyzed by two-way analysis of variance and the Tukey test (alpha=0.05). The experimental group G79 without aging (7.23 +/- 2.87 MPa) presented a significantly higher mean than the other experimental groups without aging (GC: 2.81 +/- 1.5 MPa; G20: 3.38 +/- 2.21 MPa; G100: 3.96 +/- 1.57 MPa), showing no difference from G45 only (G45: 6 +/- 3.63 MPa). All specimens of the aging groups debonded during thermocycling and were considered to present zero bond strength for the statistical analyses. In conclusion, heat treatment of the metal/zirconia primer improved bond strength under the initial condition but did not promote stable bonding under the aging condition.

INFLUENCE of HIP EXTERNAL ROTATION on HIP ADDUCTOR and RECTUS FEMORIS MYOELECTRIC ACTIVITY DURING A DYNAMIC PARALLEL SQUAT

Pereira, GR, Leporace, G, Chagas, DV, Furtado, LFL, Praxedes, J, and Batista, LA. Influence of hip external rotation on hip adductor and rectus femoris myoelectric activity during a dynamic parallel squat. J Strength Cond Res 24(10): 27492754, 2010-This study sought to compare the myoelectric activity of the hip adductors (HAs) and rectus femoris (RF) when the hip was in a neutral position or externally rotated by 30 degrees or 50 degrees (H0, H30, and H50, respectively) during a parallel squat. Ten healthy subjects performed 10 repetitions of squats in each of the 3 hip positions and the myoelectric activities of the HAs and RF were recorded. The signal was then divided into categories representing concentric (C) and eccentric (E) contractions in the following ranges of motion: 0-30 degrees (C1 and E1), 30-60 degrees (C2 and E2), and 60-90 degrees (C3 and E3) of knee flexion. From those signals, an root mean square (RMS) value for each range of motion in each hip position was obtained. All values were normalized to those obtained during maximum voluntary isometric contraction. We found that HAs showed a significant increase in myoelectric activity during C3 and E3 in the H30 and H50 positions, as compared with H0. Meanwhile, RF activity did not significantly differ between hip positions. Both muscles showed higher activation during 60-90 degrees (C3 and E3) of knee flexion, as compared with 0-30 degrees (C1 and E1) and 30-60 degrees (C2 and E2). The results suggest that if the aim is to increase HA activity despite the low percentage of muscle activation, squats should be performed with 30 degrees of external rotation and at least 90 degrees of knee flexion.

Orthodontic brackets removal under shear and tensile bond strength resistance tests - a comparative test between light sources

We have investigated if a new LEDs system has enough efficient energy to promote efficient shear and tensile bonding strength resistance under standardized tests. LEDs 470 +/- 10 nm can be used to photocure composite during bracket fixation. Advantages considering resistance to tensile and shear bonding strength when these systems were used are necessary to justify their clinical use. Forty eight human extracted premolars teeth and two light sources were selected, one halogen lamp and a LEDs system. Brackets for premolar were bonded through composite resin. Samples were submitted to standardized tests. A comparison between used sources under shear bonding strength test, obtained similar results; however, tensile bonding test showed distinct results: a statistical difference at a level of 1% between exposure times (40 and 60 seconds) and even to an interaction between light source and exposure time. The best result was obtained with halogen lamp use by 60 seconds, even during re-bonding; however LEDs system can be used for bonding and re-bonding brackets if power density could be increased.

Fiber Post Cementation Strategies: Effect of Mechanical Cycling on Push-out Bond Strength and Cement Polymerization Stress

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Metal carbonyls with zinciron bond: synthesis and vibrational spectra

The compounds of the type LZnFe(CO)4 (L = dien, trien, tn, s-diMeen, Meen) not yet reported and (NH3)3ZnFe(CO)4, already known, were prepared and studied by IR and Raman spectroscopy. The data obtained suggest that LZnFe(CO)4, for L = (NH3)3, dien and trien are monomers with a bipyramidal trigonal configuration around the iron atom, while for L = tn, s-diMeen and Meen the complexes are probably polymers having a center of symmetry with iron atoms octahedrally co-ordinated. © 1979.

Electronic spectra, ESR and crystal structure of tetrahedral halocuprates(II). The existence of cations (2tbpo·H+) with a very short hydrogen bond

Two compounds [2tbpo·H+)2[CuCl4]= (yellow) and (2tbpo·H+)2[CuBr4]= (dark purple) (tbpo = tribenzylphosphine oxide) have been prepared and investigated by means of crystal structure, electronic, vibrational and ESR spectra. The crystal structure of the (2tbpo·H+)2[CuCl4]= complex was determined by three-dimensional X-ray diffraction. The compound crystallizes in the space group P42/n with unit-cell dimensions a = 19.585(2), c = 9.883(1)Å, V = 3790 (1)Å3, Z = 2, Dm = 1.303 (flotation) Dx = 1.302 Mg m-3. The structure was solved by direct methods and refined by blocked full-matrix least-squares to R = 0.053 for 2583 observed reflections. Cu(II) is coordinated to four chlorides in a tetrahedral arrangement. Tribenzylphosphine oxide molecules, related by a centre of inversion, are connected by a short hydrogen bridge. Chemical analysis, electronic and vibrational spectra showed that the bromide compound is similar to the chloride one and can be formulated as (2tbpo·H+)2[CuBr4]=. The position of the dd transition bands, the charge transfer bands, the ESR and the vibrational spectra of both complexes are discussed. The results are compared with analogous complexes cited in the literature. © 1983.

Parameters describing the H bond in DNA

We analyze the parameters present in the Morse potential and van Zandt potential to describe the hydrogen bonds in DNA using the quasicontinuum model applied to the low-frequency vibrational modes. © 1991 The American Physical Society.

Competition between spin, charge, and bond waves in a Peierls-Hubbard model

We study a one-dimensional extended Peierls-Hubbard model coupled to intracell and intercell phonons for a half-filled band. The calculations are made using the Hartree-Fock and adiabatic approximations for arbitrary temperature. In addition to static spin, charge, and bond density waves, we predict intermediate phases that lack inversion symmetry, and phase transitions that reduce symmetry on increasing temperature.

H-bond simulation in DNA using a harmonic oscillator isospectral potential

A harmonic oscillator isospectral potential obtained by supersymmetric algebra applied to quantum mechanics is suggested to simulate DNA H bonds. Thermic denaturation is studied with this potential.