Unveiling the interaction of vanadium compounds with human serum albumin by using 1H STD NMR and computational docking studies

The binding of the VV oxidation products of two vanadium(IV) compounds, [VO(dmpp)2] and [VO(maltolato)2], which have shown promising anti-diabetic properties, to human serum albumin (HSA) in aqueous aerobic solution has been studied by 1H saturation transfer difference (STD) NMR spectroscopy and computational docking studies. Group epitope mapping and docking simulations indicate a preference of HSA binding to the 1:1 [VO2(dmpp)(OH)(H2O)]- and 1:2 [VO 2(maltol)2]- vanadium(V) species. By using known HSA binders, competition NMR experiments revealed that both complexes preferentially bind to drug site I. Docking simulations carried out with HADDOCK together with restraints derived from the STD results led to three-dimensional models that are in agreement with the NMR spectroscopic data, providing useful information on molecular interaction modes. These results indicate that the combination of STD NMR and data-driven docking is a good tool for elucidating the interactions in protein-vanadium compounds and thus for clarifying the mechanism of drug delivery as vanadium compounds have shown potential therapeutic properties. 1H STD NMR analysis complemented by HADDOCK studies have revealed that the [VO2(dmpp)(H2O)(OH)] - species, resulting from the oxidation of the potential insulin mimetic VO(dmpp)2, binds preferentially to HSA site I. These findings corroborate the involvement of this serum protein in the transport of vanadium species in the blood stream and their delivery to target cells

The check of QCD based on the tau-decay data analysis in the complex q^2-plane

The thorough analysis of the ALEPH data on hadronic tau-decay is performed in the framework of QCD. The perturbative calculations are performed in 3 and 4-loop approximations. The terms of the operator product expansion (OPE) are accounted up to dimension D=8. The value of the QCD coupling constant alpha_s(m_tau^2)=0.355 pm 0.025 was found from hadronic branching ratio R_tau. The V+A and V spectral function are analyzed using analytical properties of polarization operators in the whole complex q^2-plane. Borel sum rules in the complex q^2 plane along the rays, starting from the origin, are used. It was demonstrated that QCD with OPE terms is in agreement with the data for the coupling constant close to the lower error edge alpha_s(m_tau^2)=0.330. The restriction on the value of the gluonic condensate was found =0.006 pm 0.012 GeV^2. The analytical perturbative QCD was compared with the data. It is demonstrated to be in strong contradiction with experiment. The restrictions on the renormalon contribution were found. The instanton contributions to the polarization operator are analyzed in various sum rules. In Borel transformation they appear to be small, but not in spectral moments sum rules.Comment: 24 pages; 1 latex + 13 figure files. V2: misprints are corrected, uncertainty in alpha_s is explained in more transparent way, acknowledgement is adde

Recomendações Para O Tratamento Da Crise Migranosa - Um Consenso Brasileiro

In this article, a group of experts in headache management of the Brazilian Headache Society developed through a consensus strategic measurements to treat a migraine attack in both the child and the adult. Particular emphasis was laid on the treatment of migraine in women, including at pregnancy, lactation and perimenstrual period. © 2016, Associacao Arquivos de Neuro-Psiquiatria. All rights reserved.74326227

The influence of C₃ and C₄ vegetation on soil organic matter dynamics in contrasting semi-natural tropical ecosystems

Variations in the carbon isotopic composition of soil organic matter (SOM) in bulk and fractionated samples were used to assess the influence of C3 and C4 vegetation on SOM dynamics in semi-natural tropical ecosystems sampled along a precipitation gradient in West Africa. Differential patterns in SOM dynamics in C3/C4 mixed ecosystems occurred at various spatial scales. Relative changes in C / N ratios between two contrasting SOM fractions were used to evaluate potential site-scale differences in SOM dynamics between C3- and C4-dominated locations. These differences were strongly controlled by soil texture across the precipitation gradient, with a function driven by bulk δ13C and sand content explaining 0.63 of the observed variability. The variation of δ13C with soil depth indicated a greater accumulation of C3-derived carbon with increasing precipitation, with this trend also being strongly dependant on soil characteristics. The influence of vegetation thickening on SOM dynamics was also assessed in two adjacent, but structurally contrasting, transitional ecosystems occurring on comparable soils to minimise the confounding effects posed by climatic and edaphic factors. Radiocarbon analyses of sand-size aggregates yielded relatively short mean residence times (τ) even in deep soil layers, while the most stable SOM fraction associated with silt and clay exhibited shorter τ in the savanna woodland than in the neighbouring forest stand. These results, together with the vertical variation observed in δ13C values, strongly suggest that both ecosystems are undergoing a rapid transition towards denser closed canopy formations. However, vegetation thickening varied in intensity at each site and exerted contrasting effects on SOM dynamics. This study shows that the interdependence between biotic and abiotic factors ultimately determine whether SOM dynamics of C3- and C4-derived vegetation are at variance in ecosystems where both vegetation types coexist. The results highlight the far-reaching implications that vegetation thickening may have for the stability of deep SOM. Â © Author(s) 2015