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Juan Sanz García Fabienne Alary Martial Boggio-Pasqua Isabelle M. Dixon Jean-Louis Heully 《Journal of molecular modeling》2016,22(11):284
The factors that explain the competition between intramolecular NO linkage photoisomerization and NO photorelease in five ruthenium nitrosyl complexes were investigated. By applying DFT-based methods, it was possible to characterize the ground states and lowest triplet potential energy surfaces of these species, and to establish that both photoisomerization and photorelease processes can occur in the lowest triplet state of each species. This work highlights the crucial role of the sideways-bonded isomer, a metastable state also known as the MS2 isomer, in the photochemical loss of NO, while the results obtained also indicate that the population of the triplet state of this isomer is compulsory for both processes and show how photoisomerization and photorelease interfere. 相似文献
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Due to the cytotoxicity of 4-hydroxynonenal (HNE), and to the fact that this major product of lipid peroxidation is a rather long-living compound compared with reactive oxygen species, the capability of organisms to inactivate and eliminate HNE has received increasing attention during the last decade. Several recent in vivo studies have addressed the issue of the diffusion, kinetics, biotransformation and excretion of HNE. Part of these studies are primarily concerned with the toxicological significance of HNE biotransformation and more precisely with the metabolic pathways by which HNE is inactivated and eliminated. The other aim of in vivo metabolic study is the characterisation of end-metabolites, especially in urine, in order to develop specific and non-invasive biomarkers of lipid peroxidation. When HNE is administered intravenously or intraperitoneally, it is mainly excreted into urine and bile as conjugated metabolites, in a proportion that is dependent on the administration route. However, biliary metabolites undergo an enterohepatic cycle that limits the final excretion of faecal metabolites. Only a very low amount of metabolites is found to be bound to macromolecules. The main urinary metabolites are represented by two groups of compounds. One comes from the mercapturic acid formation from (i) 1,4 dihydroxynonene-glutathione (DHN-GSH) which originates from the conjugation of HNE with GSH by glutathione-S-transferases and the subsequent reduction of the aldehyde by a member of aldo-keto reductase superfamily; (ii) the lactone of 4-hydroxynonanoic-GSH (HNA-lactone-GSH) which originates from the conjugation of HNE followed by the oxidation of the aldehyde by aldehyde dehydrogenase; (iii) HNA-GSH which originates from the hydrolysis of the corresponding lactone. The other one is a group of metabolites issuing from the omega-hydroxylation of HNA or HNA-lactone by cytochromes P450 4A, followed eventually, in the case of omega-oxidized-HNA-lactone, by conjugation with GSH and subsequent mercapturic acid formation. Biliary metabolites are GSH or mercapturic acid conjugates of DHN, HNE and HNA. Stereochemical aspects of HNE metabolism are also discussed. 相似文献
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Peiro G Alary J Cravedi JP Rathahao E Steghens JP Guéraud F 《BioFactors (Oxford, England)》2005,24(1-4):89-96
The objective of our study was to compare the information obtained through the use of three different urinary biomarkers of lipoperoxidation during the time course of a bromotrichloromethane (BrCCl3) induced oxidative stress in rats. These biomarkers were malondialdehyde (MDA) measured by LC/MS after derivatization, the isoprostane 8-iso-PGF2alpha measured by enzyme immunoassay and 1,4-dihydroxynonene mercapturic acid (DHN-MA), the major 4-hydroxynonenal urinary metabolite [1], measured by LC-MS. Male Wistar rats received a single dose of 100 microL/kg BrCCl3 per os and lipid peroxidation was estimated every day for a 4-day-period after treatment. MDA, 8-iso-PGF2alpha and DHN-MA significantly increased in response to BrCCl3 treatment for this period of time, and DHN-MA showed the main increase during the 24-48 h period after treatment. 相似文献
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A Triticum durum cDNA library prepared from developing endosperm (22 days after flowering (DAF)) was screened using synthetic oligonucleotide probes covering part of the CM3 and CM16 N-terminal protein sequences. A full-length cDNA clone (pTd78) encoding the CM16 protein (chloroform/methanol-soluble protein) was isolated and characterized. To our knowledge this is the first characterization of a clone coding for a wheat CM protein. The CM16 protein is synthesized as a preprotein with a signal peptide of 24 residues, the molecular weight of the mature protein being 13 438 Da. As other members of the cereal trypsin/-amylase inhibitor family, the CM16 protein contains 10 cysteine residues, their position being well conserved. In developing endosperm the highest level of CM16 mRNA was detected at mid-maturation. 相似文献
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Anna M. Foss Peter T. Vickerman Zaid Chalabi Philippe Mayaud Michel Alary Charlotte H. Watts 《Bulletin of mathematical biology》2009,71(3):720-749
The sexually transmitted infection (STI) Herpes simplex virus type-2 (HSV-2) is of public health concern because it is a very
common frequently unrecognized lifelong infection, which may facilitate HIV transmission. Within HIV/STI modeling, structural
uncertainty has received less attention than parametric uncertainty. By merging the compartments of a “complex” model, a “simple”
HSV-2 model is developed. Sexual interactions between female sex workers (FSWs) and clients are modeled using data from India.
Latin Hypercube Sampling selects from parameter distributions and both models are run for each of the 10,000 parameter sets
generated. Outputs are compared (except for 2,450 unrealistic simulations). The simple model is a good approximation to the
complex model once the HSV-2 epidemic has reached 60% of the equilibrium prevalence (95% of the 7,550 runs produced <10% relative
error). The simple model is a reduced version of the complex model that retains details implicitly. For late-stage epidemics,
the simple model gives similar prevalence trends to the complex model. As HSV-2 epidemics in many populations are advanced,
the simple model is accurate in most instances, although the complex model may be preferable for early epidemics. The analysis
highlights the issue of structural uncertainty and the value of reducing complexity. 相似文献
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Jacques Pépin Louis Valiquette Marie-Eve Alary Philippe Villemure Annick Pelletier Karine Forget Karine Pépin Daniel Chouinard 《CMAJ》2004,171(5):466-472