Determining the structural basis for specificity of ligands using crystallographic screening

Crystallographic screening has been used to identify new inhibitors for potential target for drug development. Here, we describe the application of the crystallographic screening to assess the structural basis of specificity of ligands against a protein target. The method is efficient and results in detailed crystallographic information. The utility of the method is demonstrated in the study of the structural basis for specificity of ligands for human purine nucleoside phosphorylase (PNP). Purine nucleoside phosphorylase catalyzes the phosphorolysis of the N-ribosidic bonds of purine nucleosides and deoxynucleosides. This enzyme is a target for inhibitor development aiming at T-cell immune response modulation and has been submitted to extensive structure-based drug design. This methodology may help in the future development of a new generation of PNP inhibitors.

Antiviral activities of plants occurring in the state of Minas Gerais, Brazil: Part 2. Screening Bignoniaceae species

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Screening of culture condition for xylanase production by filamentous fungi

The objective of this research was to investigate xylanase production by filamentous fungi (Trichoderma viride) to determine the best cultivation conditions in the process, aiming toward optimization of enzyme production. The best temperature, as well as the best carbon source, for biomass production was determined through an automated turbidimetric method (Bioscreen-C). The enzyme activity of this fungus was separately evaluated in two solid substrates (wheat and soybean bran) and in Vogel medium, pure and by adding other carbon sources. Temperature effects, cultivation time, and spore concentrations were also tested. The best temperature and carbon source for enzyme and biomass production was 25 C and sorbitol, respectively. Maximum xylanase activity was achieved when the fungus was cultivated in wheat bran along with sorbitol (1%, w/v), using a spore concentration of 2 x 10(6) spores. mL(-1), pH 5.0, for 144 h cultivation. The study demonstrated not only the importance of the nature of the substrate in obtaining a system resistant to catabolic repression, but also the importance of the culture conditions for biosynthesis of this enzyme. T. viride showed a high potential for xylanase production under the conditions presented in these assays.

Performance of body fat and body mass index cutoffs in elevated blood pressure screening among male children and adolescents

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Molecular screening of Plasmodium sp. asymptomatic carriers among transfusion centers from Brazilian Amazon region

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Screening of bacterial strains for pectinolytic activity: characterization of the polygalacturonase produced by Bacillus sp

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

Research on Candida dubliniensis in a Brazilian yeast collection obtained from cardiac transplant, tuberculosis, and HIV-positive patients, and evaluation of phenotypic tests using agar screening methods

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

Direct instantons, topological charge screening, and QCD glueball sum rules

Nonperturbative Wilson coefficients of the operator product expansion (OPE) for the spin-0 glueball correlators are derived and analyzed. A systematic treatment of the direct instanton contributions is given, based on a realistic instanton size distribution and renormalization at the operator scale. In the pseudoscalar channel, topological charge screening is identified as an additional source of (semi-) hard nonperturbative physics. The screening contributions are shown to be vital for consistency with the anomalous axial Ward identity, and previously encountered pathologies (positivity violations and the disappearance of the 0(-+) glueball signal) are traced to their neglect. on the basis of the extended OPE, a comprehensive quantitative analysis of eight Borel-moment sum rules in both spin-0 glueball channels is then performed. The nonperturbative OPE coefficients turn out to be indispensable for consistent sum rules and for their reconciliation with the underlying low-energy theorems. The topological short-distance physics strongly affects the sum rule results and reveals a rather diverse pattern of glueball properties. New predictions for the spin-0 glueball masses and decay constants and an estimate of the scalar glueball width are given, and several implications for glueball structure and experimental glueball searches are discussed.

Topological charge screening and pseudoscalar glueballs

Topological charge screening in the QCD vacuum is found to provide crucial nonperturbative contributions to the short-distance expansion of the pseudoscalar (0-+) glueball correlator. The screening contributions enter the Wilson coefficients and are an indispensable complement to the direct instanton contributions. They restore consistency with the anomalous axial Ward identity and remedy several flaws in the 0-+ glueball sum rules caused by direct instantons in the absence of screening (lack of resonance signals, violation of the positivity bound and of the underlying low-energy theorem). The impact of the finite width of the instanton size distribution and the (gauge-invariant) renormalization of the instanton contributions are also discussed. New predictions for the 0-+ glueball mass and decay constant are presented.

A multi-screening approach for marine-derived fungal metabolites and the isolation of cyclodepsipeptides from Beauveria felina

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

Fast Screening for Antioxidant Properties of Flavonoids from Pterogyne nitens Using Electrochemical Methods

A fast, low-cost, convenient, and especially sensitive voltammetric screening approach for the study of the antioxidant properties of isoquercitrin and pedalitin from Pterogyne nitens is suggested in this work. These flavonoids were investigated for their redox properties using cyclic voltammetry in nonaqueous media using N,N-dimethylformamide and tetrabutylammonium tetrafluorborate as the supporting electrolyte, a glassy carbon working electrode, AglAgCl reference electrode, and Pt bare wire counter electrode. The comparative analysis of the activity of rutin has also been carried out. Moreover, combining HPLC with an electrochemical detector allowed qualitative and quantitative detection of micromolecules (e.g., isoquercitrin and pedalitin) that showed antioxidant activities. These results were then correlated to the inhibition of p-carotene bleaching determined by TLC autographic assay and to structural features of the flavonoids.

Carbon nuclear magnetic resonance spectroscopic fingerprinting of commercial gasoline: Pattern-recognition analyses for screening quality control purposes

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Screening Brazilian commercial gasoline quality by hydrogen nuclear magnetic resonance spectroscopic fingerprintings and pattern-recognition multivariate chemometric analysis

The identification of gasoline adulteration by organic solvents is not an easy task, because compounds that constitute the solvents are already in gasoline composition. In this work, the combination of Hydrogen Nuclear Magnetic Resonance ((1)H NMR) spectroscopic fingerprintings with pattern-recognition multivariate Soft Independent Modeling of Class Analogy (SIMCA) chemometric analysis provides an original and alternative approach to screening Brazilian commercial gasoline quality in a Monitoring Program for Quality Control of Automotive Fuels. SIMCA was performed on spectroscopic fingerprints to classify the quality of representative commercial gasoline samples selected by Hierarchical Cluster Analysis (HCA) and collected over a 6-month period from different gas stations in the São Paulo state, Brazil. Following optimized the (1)H NMR-SIMCA algorithm, it was possible to correctly classify 92.0% of commercial gasoline samples, which is considered acceptable. The chemometric method is recommended for routine applications in Quality-Control Monitoring Programs, since its measurements are fast and can be easily automated. Also, police laboratories could employ this method for rapid screening analysis to discourage adulteration practices. (C) 2010 Elsevier B.V. All rights reserved.