Structural insights into selectivity and cofactor binding in snake venom l-amino acid oxidases

l-Amino acid oxidases (LAAOs) are flavoenzymes that catalytically deaminate l-amino acids to corresponding α-keto acids with the concomitant production of ammonia (NH 3) and hydrogen peroxide (H 2O 2). Particularly, snake venom LAAOs have been attracted much attention due to their diverse clinical and biological effects, interfering on human coagulation factors and being cytotoxic against some pathogenic bacteria and Leishmania ssp. In this work, a new LAAO from Bothrops jararacussu venom (BjsuLAAO) was purified, functionally characterized and its structure determined by X-ray crystallography at 3.1å resolution. BjsuLAAO showed high catalytic specificity for aromatic and aliphatic large side-chain amino acids. Comparative structural analysis with prokaryotic LAAOs, which exhibit low specificity, indicates the importance of the active-site volume in modulating enzyme selectivity. Surprisingly, the flavin adenine dinucleotide (FAD) cofactor was found in a different orientation canonically described for both prokaryotic and eukaryotic LAAOs. In this new conformational state, the adenosyl group is flipped towards the 62-71 loop, being stabilized by several hydrogen-bond interactions, which is equally stable to the classical binding mode. © 2012 Elsevier Inc.

Kinetic parameters for thermal decomposition of supramolecular polymers derived from diclofenac-meglumine supramolecular adducts

Meglumine is an aminocarbohydrate able to form supramolecular adducts with organic acids. The recognition is based on hydrogen bonds and the structures resulting from the complexation have high solubility in water. This property has been exploited by the pharmaceutical industry in the improvement of existing drugs, and the successful example of this approach involves the poorly soluble non-steroidal anti-inflammatory drugs (NSAIDs). Investigation of the thermal behavior of adduct obtained from meglumine and the NSAID diclofenac revealed that a polymer-like material is formed from the self-assembly of diclofenac-meglumine adducts in the melt. This polymer showed a high molecular weight around 2.0×105kDa. The kinetic parameters for the thermal decomposition step of the polymer were determined by the Capela-Ribeiro non-linear isoconversional method. From data for the TG curves in nitrogen atmosphere and heating rates of 5, 10, 15 and 20°Cmin-1, the Eα and Bα terms could be determined, and consequently the pre-exponential factor, Aα, as well as the kinetic model, g(α). © 2012 Elsevier B.V.

Estudos de confinamento quântico em ligações de hidrogênio

Pós-graduação em Biofísica Molecular - IBILCE

Estudo de N-metilformamida em meio não aquoso. O caso NMF-acetona

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudos estruturais e filogenéticos com fosfolipases e serino proteases de venenos de serpentes botrópicas nativas e quimicamente modificadas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Ab initio protein folding simulations using atomic burials as informational intermediates between sequence and structure

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

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

Protonation Pattern, Tautomerism, Conformerism, and Physicochemical Analysis in New Crystal Forms of the Antibiotic Doxycycline

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Nano- and macroscale structural and mechanical properties of in situ synthesized bacterial cellulose/PEO-b-PPO-b-PEO biocomposites

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Estudo da dinâmica de solvatação de peptídeos por QM/MM

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Effect of antioxidant agents on bond strength of composite to bleached enamel with 38% hydrogen peroxide

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

Effect of dental surface treatment with Nd:YAG and Er:YAG lasers on bond strength of resin composite to recently bleached enamel

The aim of this work is to evaluate the effect of surface treatment with Er:YAG and Nd:YAG lasers on resin composite bond strength to recently bleached enamel. In this study, 120 bovine incisors were distributed into two groups: group C: without bleaching treatment; group B: bleached with 35% hydrogen peroxide. Each group was divided into three subgroups: subgroup N: without laser treatment; subgroup Nd: irradiation with Nd:YAG laser; subgroup Er: irradiation with Er:YAG laser. The adhesive system (Adper Single Bond 2) was then applied and composite buildups were constructed with Filtek Supreme composite. The teeth were sectioned to obtain enamel-resin sticks (1 x 1 mm) and submitted to microtensile bond testing. The data were statistically analyzed by the ANOVA and Tukey tests. The bond strength values in the bleached control group (5.57 MPa) presented a significant difference in comparison to the group bleached and irradiated with Er:YAG laser (13.18 MPa) or Nd:YAG (25.67 MPa). The non-bleached control group presented mean values of 30.92 MPa, with statistical difference of all the others groups. The use of Nd:YAG and Er:YAG lasers on bleached specimens was able to improve the bond strengths of them.

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.

Adhesion between fiber post and root dentin: evaluation of post surface conditioning for bond strength improvement.

The aim of this paper was to evaluate two surface conditioning methods associated with the application of adhesive on the post surface for improving the bond to resin cement. Sixty single-rooted bovine teeth were sectioned at 16 mm in length, prepared (9 mm depth), embedded in a PVC cylinder using acrylic resin, and allocated into 3 groups (N.=20) according to post surface treatment: cleaning with ethanol (control group); etching with hydrogen peroxide; etching with hydrofluoric acid. Ten posts for each group were silanized and other 10 posts were silanized and received an adhesive agent. The posts were cemented with self-adhesive resin cement (RelyX U100 resin cement). All teeth were sectioned perpendicularly to the long axis (2 mm thickness per slice), submitted to push out bond strength testing and the type of failure was recorded. The obtained data were submitted to two-way ANOVA and Turkey's test, with the level of significance set at 5%. Neither the hydrofluoric acid or hydrogen peroxide post surface treatment, nor the adhesive application, had an influence on bond strength values. The main type of failure was adhesive between cement and dentin. Etching and the application of an adhesive on the post surface did not presented a significant influence on the bond strength results for the fiber post resin cement-root dentin assembly. The cement appears to adhere very well to the fiber post surface rather than the dentin surface.

Hydrogen bonding donation of N-methylformamide with dimethylsulfoxide and water

20% N-methylformamide (NMF) mixtures with water and with dimethylsulfoxide (DMSO) have been studied. A comparison between the hydrogen bonding (H-bond) donation of N-methylformamide with both solvents in the mixtures is presented. Results of radial distribution functions, pair distribution energies, molecular dipole moment correlation, and geometry of the H-bonded species in each case are shown. The results indicate that the NMF-solvent H-bond is significantly stronger with DMSO than with water. The solvation shell is best organized in the DMSO mixture than in the aqueous one. © 2013 Elsevier B.V. All rights reserved.