52 research outputs found

    Computational Identification of Uncharacterized Cruzain Binding Sites

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    Chagas disease, caused by the unicellular parasite Trypanosoma cruzi, claims 50,000 lives annually and is the leading cause of infectious myocarditis in the world. As current antichagastic therapies like nifurtimox and benznidazole are highly toxic, ineffective at parasite eradication, and subject to increasing resistance, novel therapeutics are urgently needed. Cruzain, the major cysteine protease of Trypanosoma cruzi, is one attractive drug target. In the current work, molecular dynamics simulations and a sequence alignment of a non-redundant, unbiased set of peptidase C1 family members are used to identify uncharacterized cruzain binding sites. The two sites identified may serve as targets for future pharmacological intervention

    Application of FT-IR-ATR Spectroscopy to Evaluate the Penetration of Surface Sizing Agents into the Paper Structure

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    It is widely recognized that the surface properties of paper depend on the fibrous matrix and the final surface treatment applied to the paper. Regarding chemical paper surface treatments, an important issue is the evaluation of the penetration of chemical compounds into the fibrous matrix, as the chemicals can potentially cause changes in the intrinsic properties of paper. The work presented here aimed to use Fourier transform infrared (FT-IR) spectroscopy to study paper surface sizing, namely, the penetration of the sizing chemicals into the paper structure. Two different surface sizing formulations were applied to paper produced from Eucalyptus globulus bleached pulp (reference paper): both contain 90% (w/w) cationic starch, but one contains 10% (w/w) poly(styrene-co-maleic anhydride) whereas the other contains 10% (w/w) poly(styrene-co-butyl acrylate). The surface-sized paper sheets were further manually delaminated, so that the top surfaces as well as the internal layers could be analyzed by FT-IR spectroscopy. A non-surface-sized sample was taken as the reference. From the spectroscopic results, it was possible to detect the presence of the copolymers on the paper top surfaces, despite the application of only small amounts of these chemicals in the surface sizing. However, the chemicals were not found in the layers closest to the surface (30−40 μm from the top), leading to the conclusion that the penetration of the sizing formulations into the fibrous matrix was insignificant (at least up to this distance). Infrared spectroscopy data also showed that the calcium carbonate added as a filler was always present at higher concentration in the analyzed inner layers than at the top surface, for the reference paper as well as the sized papers

    Structural genomics of the Thermotoga maritima proteome implemented in a high-throughput structure determination pipeline

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    Structural genomics is emerging as a principal approach to define protein structure–function relationships. To apply this approach on a genomic scale, novel methods and technologies must be developed to determine large numbers of structures. We describe the design and implementation of a high-throughput structural genomics pipeline and its application to the proteome of the thermophilic bacterium Thermotoga maritima. By using this pipeline, we successfully cloned and attempted expression of 1,376 of the predicted 1,877 genes (73%) and have identified crystallization conditions for 432 proteins, comprising 23% of the T. maritima proteome. Representative structures from TM0423 glycerol dehydrogenase and TM0449 thymidylate synthase-complementing protein are presented as examples of final outputs from the pipeline
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