Processo de identificação direta de contaminação ou adulteração de combustível

Em 17/03/2016:Anuidade de pedido de patente de invenção no prazo ordinário.DepositadaA presente invenção está relacionada à identificação de contaminação ou adulteração de combustível, preferencialmente gasolina, através da técnica analítica de ressonância magnética nuclear do núcleo de hidrogênio-1 (RMN1H), desenvolvida com base nos cálculos de valores das porcentagens volumétricas relativas de grupos de compostos hidrocarbônicos similares ou de solventes presentes em sua composição, utilizando: cálculos matemáticos otimizados envolvendo volumes parciais; número de moléculas; peso molecular médio e densidades médias - obtidos pela análise das integrais medidas ou das áreas relativas aos sinais dos resultados da análise de RMN 1H, denominados espectros. Utiliza-se para isso amostras de gasolinas, de maneira simples, fácil, rápida e direta, dispensando etapas de tratamento, extração e destilação ou a detecção e uso de marcadores ou indicadores

Síntese de novos 1,2,3-triazóis derivados da bergenina, composições e uso como inibidores das enzimas glicosidases

DepositadaDescreve compostos triazólicos inibidores de alfa-glicosidades e seus processos de síntese. Os compostos da presente invenção compreendem o grupo 1,2-3-triazóis contendo a porção bergenina com atividade inibitória de α-glicosidases e seus derivados compreendendo certas fórmulas. Em outro aspecto da presente invenção, os compostos podem ser utilizados na obtenção de composições farmacêuticas com atividades antiproliferativa, antiobesidade, imunoestimulantes e antidiabetes

Retrospective evaluation of whole exome and genome mutation calls in 746 cancer samples

Funder: NCI U24CA211006Abstract: The Cancer Genome Atlas (TCGA) and International Cancer Genome Consortium (ICGC) curated consensus somatic mutation calls using whole exome sequencing (WES) and whole genome sequencing (WGS), respectively. Here, as part of the ICGC/TCGA Pan-Cancer Analysis of Whole Genomes (PCAWG) Consortium, which aggregated whole genome sequencing data from 2,658 cancers across 38 tumour types, we compare WES and WGS side-by-side from 746 TCGA samples, finding that ~80% of mutations overlap in covered exonic regions. We estimate that low variant allele fraction (VAF < 15%) and clonal heterogeneity contribute up to 68% of private WGS mutations and 71% of private WES mutations. We observe that ~30% of private WGS mutations trace to mutations identified by a single variant caller in WES consensus efforts. WGS captures both ~50% more variation in exonic regions and un-observed mutations in loci with variable GC-content. Together, our analysis highlights technological divergences between two reproducible somatic variant detection efforts

Estudos de RMN de 1H e de 13C de derivados da 1,7,7-trimetilbiciclo [2.2.1] heptano-2-ona 3-substituida

Orientador : Roberto Rittner NetoTese (doutorado) - Universidade Estadual de Campinas, Instituto de QuimicaDoutorad

Metátese de olefinas aplicada ao fechamento de anéis: uma ferramenta poderosa para a síntese de macrociclos naturais

For a quarter of a century, metathesis has become indispensable for the synthesis of natural and non-natural products, particularly of biologically active compounds. This review illustrates through a maximum of appropriate examples the power and the versatility of the metathesis ring-closure (RCM) reaction as a key ring-closure methodology for the synthesis of natural macrocycles. Its high functional group compatibility as well as the possibility of further transformations makes this reaction a powerful tool in the cases where the structural framework and function requirements are difficult to meet

Structural basis for NKG2A/CD94 recognition of HLA-E

The NKG2x/CD94 (x = A, C, E) natural killer-cell receptors perform an important role in immunosurveillance by binding to HLA-E complexes that exclusively present peptides derived from MHC class I leader sequences, thereby monitoring MHC class I expression. We have determined the crystal structure of the NKG2A/CD94/HLA-E complex at 4.4-Å resolution, revealing two critical aspects of this interaction. First, the C-terminal region of the peptide, which displays the most variability among class I leader sequences, interacts entirely with CD94, the invariant component of these receptors. Second, residues 167–170 of NKG2A/C account for the ≈6-fold-higher affinity of the inhibitory NKG2A/CD94 receptor compared to its activating NKG2C/CD94 counterpart. These residues do not contact HLA-E or peptide directly but instead form part of the heterodimer interface with CD94. An evolutionary analysis across primates reveals that whereas CD94 is evolving under purifying selection, both NKG2A and NKG2C are evolving under positive selection. Specifically, residues at the CD94 interface have evolved under positive selection, suggesting that the evolution of these genes is driven by an interaction with pathogen-derived ligands. Consistent with this possibility, we show that NKG2C/CD94, but not NKG2A/CD94, weakly but specifically binds to the CMV MHC-homologue UL18. Thus, the evolution of the NKG2x/CD94 family of receptors has likely been shaped both by the need to bind the invariant HLA-E ligand and the need to avoid subversion by pathogen-derived decoys

Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors

Molecular dynamics (MD) simulations of 12 aqueous systems of the NADH-dependent enoyl-ACP reductase from Mycobacterium tuberculosis (InhA) were carried out for up to 20–40 ns using the GROMACS 4.5 package. Simulations of the holoenzyme, holoenzyme-substrate, and 10 holoenzyme-inhibitor complexes were conducted in order to gain more insight about the secondary structure motifs of the InhA substrate-binding pocket. We monitored the lifetime of the main intermolecular interactions: hydrogen bonds and hydrophobic contacts. Our MD simulations demonstrate the importance of evaluating the conformational changes that occur close to the active site of the enzyme-cofactor complex before and after binding of the ligand and the influence of the water molecules. Moreover, the protein-inhibitor total steric (ELJ) and electrostatic (EC) interaction energies, related to Gly96 and Tyr158, are able to explain 80% of the biological response variance according to the best linear equation, pKi = 7.772 − 0.1885 × Gly96 + 0.0517 × Tyr158 (R2 = 0.80; n = 10), where interactions with Gly96, mainly electrostatic, increase the biological response, while those with Tyr158 decrease. These results will help to understand the structure-activity relationships and to design new and more potent anti-TB drugs