Search results for "Spectroscopy"

showing 10 items of 10293 documents

Post-tilleyite, a dense calcium silicate-carbonate phase

2019

Scientific reports 9(1), 7898 (2019). doi:10.1038/s41598-019-44326-9

0301 basic medicineMaterials scienceINITIO MOLECULAR-DYNAMICSTRANSFORMATIONSCoordination numberAnalytical chemistrylcsh:MedicineZONEArticle03 medical and health sciencessymbols.namesakechemistry.chemical_compoundRAMAN0302 clinical medicineX-RAY-DIFFRACTIONPhase (matter)HIGH-PRESSUREGALUSKINITElcsh:ScienceCondensed-matter physicsMultidisciplinaryREFINEMENTlcsh:R600MineralogyEQUATION-OF-STATESPURRITE030104 developmental biologyCalcium carbonatechemistryCalcium silicatesymbolsCarbonatelcsh:QRaman spectroscopyddc:600Spurrite030217 neurology & neurosurgeryEarth (classical element)Scientific Reports
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Advances in Integrating Traditional and Omic Biomarkers When Analyzing the Effects of the Mediterranean Diet Intervention in Cardiovascular Prevention

2016

Intervention with Mediterranean diet (MedDiet) has provided a high level of evidence in primary prevention of cardiovascular events. Besides enhancing protection from classical risk factors, an improvement has also been described in a number of non-classical ones. Benefits have been reported on biomarkers of oxidation, inflammation, cellular adhesion, adipokine production, and pro-thrombotic state. Although the benefits of the MedDiet have been attributed to its richness in antioxidants, the mechanisms by which it exercises its beneficial effects are not well known. It is thought that the integration of omics including genomics, transcriptomics, epigenomics, and metabolomics, into studies a…

0301 basic medicineMediterranean dietGene-diet interactionsAdipokineOmicsGenomicsReview030204 cardiovascular system & hematologyBiologyBioinformaticsDiet MediterraneanCardiovascularCatalysislcsh:ChemistryInorganic Chemistry03 medical and health sciences0302 clinical medicineMetabolomics:Ciencias de la Salud::Medicina preventiva [Materias Investigacion]Mediterranean dietMetabolomeAnimalsHumansPhysical and Theoretical Chemistrylcsh:QH301-705.5Molecular BiologyDieta -- Mediterrània Regió de laSpectroscopyEpigenomicsGenomecardiovascularOrganic ChemistrybiomarkersGeneral MedicineEvidence-based medicineOmicsgene-diet interactionsComputer Science ApplicationsomicsSistema cardiovascular -- Malalties -- Prevenció030104 developmental biologylcsh:Biology (General)lcsh:QD1-999Cardiovascular DiseasesMarcadors bioquímicsMetabolomeBiomarkers
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Drosophila melanogaster Models of Metal-Related Human Diseases and Metal Toxicity

2017

Iron, copper and zinc are transition metals essential for life because they are required in a multitude of biological processes. Organisms have evolved to acquire metals from nutrition and to maintain adequate levels of each metal to avoid damaging effects associated with its deficiency, excess or misplacement. Interestingly, the main components of metal homeostatic pathways are conserved, with many orthologues of the human metal-related genes having been identified and characterized in Drosophila melanogaster. Drosophila has gained appreciation as a useful model for studying human diseases, including those caused by mutations in pathways controlling cellular metal homeostasis. Flies have m…

0301 basic medicineMetal toxicityDiseaseComputational biologyReviewCatalysisInorganic Chemistrylcsh:Chemistry03 medical and health sciencesironATP7Metals HeavyMetalloproteinsmedicineAnimalsDrosophila ProteinsToxicologiaPhysical and Theoretical ChemistryMolecular BiologyGeneDrosophilalcsh:QH301-705.5SpectroscopyOrganismMetal Metabolism Inborn ErrorsMetal metabolismfrataxinbiologyEcologyOrganic ChemistryNeurodegenerationzincneurodegenerationGeneral Medicinemedicine.diseasebiology.organism_classificationdZip99CComputer Science ApplicationsDisease Models Animal030104 developmental biologyDrosophila melanogasterlcsh:Biology (General)lcsh:QD1-999coppermetal homeostasisDrosophilaDrosophila melanogasterheavy metal toxicityGenètica
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Physical–chemical properties of biogenic selenium nanostructures produced by stenotrophomonas maltophilia SeITE02 and ochrobactrum sp. MPV1

2018

Stenotrophomonas maltophilia SeITE02 and Ochrobactrum sp. MPV1 were isolated from the rhizosphere soil of the selenium-hyperaccumulator legume Astragalus bisulcatus and waste material from a dumping site for roasted pyrites, respectively. Here, these bacterial strains were studied as cell factories to generate selenium-nanostructures (SeNS) under metabolically controlled growth conditions. Thus, a defined medium (DM) containing either glucose or pyruvate as carbon and energy source along with selenite (SeO23−) was tested to evaluate bacterial growth, oxyanion bioconversion and changes occurring in SeNS features with respect to those generated by these strains grown on rich media. Transmissi…

0301 basic medicineMicrobiology (medical)biogenic nanomaterialsOchrobactrum sp. MPV1030106 microbiologyPopulationlcsh:QR1-502NanorodBacterial growthSettore BIO/19 - Microbiologia GeneraleMicrobiologyFluorescence spectroscopylcsh:Microbiology03 medical and health sciencesSeleniumNanoparticleExtracellulareducationPhotoluminescenceOriginal Researcheducation.field_of_studyStrain (chemistry)ChemistryFluorescenceStenotrophomonas maltophilia SeITE02Chemically defined medium030104 developmental biologybiogenic nanomaterials selenium selenite nanoparticles nanorods Stenotrophomonas maltophilia SeITE02 Ochrobactrum sp. MPV1 photoluminescenceSeleniteBiophysicsnanoparticlesBiogenic nanomaterialEnergy sourcenanorods
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A Crucial Role of Mitochondrial Dynamics in Dehydration Resistance in Saccharomyces cerevisiae

2021

Mitochondria are dynamic organelles as they continuously undergo fission and fusion. These dynamic processes conduct not only mitochondrial network morphology but also activity regulation and quality control. Saccharomyces cerevisiae has a remarkable capacity to resist stress from dehydration/rehydration. Although mitochondria are noted for their role in desiccation tolerance, the mechanisms underlying these processes remains obscure. Here, we report that yeast cells that went through stationary growth phase have a better survival rate after dehydration/rehydration. Dynamic defective yeast cells with reduced mitochondrial genome cannot maintain the mitochondrial activity and survival rate o…

0301 basic medicineMitochondrial DNASaccharomyces cerevisiae ProteinsQH301-705.5030106 microbiologySaccharomyces cerevisiaeSaccharomyces cerevisiaeMitochondrionyeastMitochondrial DynamicsCatalysisArticleInorganic ChemistryDesiccation tolerance03 medical and health sciencesmedicineDehydrationPhysical and Theoretical ChemistryBiology (General)DesiccationMolecular BiologyQD1-999SpectroscopyMicrobial ViabilitybiologyDehydrationChemistryOrganic ChemistryCell CycleWild typeGeneral Medicinedynamicsmedicine.diseasebiology.organism_classificationYeastComputer Science ApplicationsCell biologyMitochondriaChemistry030104 developmental biologymitochondrial fusionGenome MitochondrialInternational Journal of Molecular Sciences
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An Integrated Pharmacophore/Docking/3D-QSAR Approach to Screening a Large Library of Products in Search of Future Botulinum Neurotoxin A Inhibitors

2020

Botulinum toxins are neurotoxins produced by Clostridium botulinum. This toxin can be lethal for humans as a cause of botulism

0301 basic medicineModels MolecularBotulinum ToxinsDatabases FactualNeuromuscular transmissionQuantitative Structure-Activity RelationshipPharmacologymedicine.disease_cause01 natural sciencesType Alcsh:ChemistryModelsClostridium botulinumbotulinum neurotoxin ABotulismBotulinum Toxins Type Alcsh:QH301-705.5Spectroscopyfood and beveragesGeneral MedicineBotulinum neurotoxinComputer Science ApplicationsdockingPharmacophoreQuantitative structure–activity relationshipStatic ElectricityChemicalbotulinum neurotoxin A virtual screening docking 3D-QSAR molecular dynamicsMolecular Dynamics SimulationArticleCatalysisInorganic ChemistrySmall Molecule Libraries03 medical and health sciencesDatabasesmedicinePhysical and Theoretical ChemistryMolecular BiologyFactual3D-QSARVirtual screening010405 organic chemistrybusiness.industryfungiOrganic ChemistryMolecularHydrogen Bondingmedicine.diseasevirtual screeningmolecular dynamics0104 chemical sciences030104 developmental biologyModels Chemicallcsh:Biology (General)lcsh:QD1-999Docking (molecular)Clostridium botulinumbusinessInternational Journal of Molecular Sciences
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High-Pressure-Driven Reversible Dissociation of α-Synuclein Fibrils Reveals Structural Hierarchy

2017

The analysis of the α-synuclein (aS) aggregation process, which is involved in Parkinson's disease etiopathogenesis, and of the structural feature of the resulting amyloid fibrils may shed light on the relationship between the structure of aS aggregates and their toxicity. This may be considered a paradigm of the ground work needed to tackle the molecular basis of all the protein-aggregation-related diseases. With this aim, we used chemical and physical dissociation methods to explore the structural organization of wild-type aS fibrils. High pressure (in the kbar range) and alkaline pH were used to disassemble fibrils to collect information on the hierarchic pathway by which distinct β-sh…

0301 basic medicineModels MolecularCircular dichroismAmyloidProtein FoldingProtein domainBeta sheetBiophysicsFibrilMicroscopy Atomic ForceSpectrum Analysis RamanDissociation (chemistry)03 medical and health sciences0302 clinical medicineProtein structureMicroscopy Electron TransmissionProtein DomainsSpectroscopy Fourier Transform InfraredEscherichia coliPressureChemistryCircular DichroismEnergy landscapeProteinsalpha synuclein amyloid recombinant proteinHydrogen-Ion ConcentrationRecombinant ProteinsCrystallography030104 developmental biologyMutationalpha-SynucleinProtein foldingProtein Conformation beta-StrandProtein Multimerization030217 neurology & neurosurgery
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pH-sensitive vibrational probe reveals a cytoplasmic protonated cluster in bacteriorhodopsin

2017

Infrared spectroscopy has been used in the past to probe the dynamics of internal proton transfer reactions taking place during the functional mechanism of proteins but has remained mostly silent to protonation changes in the aqueous medium. Here, by selectively monitoring vibrational changes of buffer molecules with a temporal resolution of 6 µs, we have traced proton release and uptake events in the light-driven proton-pump bacteriorhodopsin and correlate these to other molecular processes within the protein. We demonstrate that two distinct chemical entities contribute to the temporal evolution and spectral shape of the continuum band, an unusually broad band extending from 2,300 to well…

0301 basic medicineModels MolecularCytoplasmNuclear TheoryMolecular ConformationInfrared spectroscopyIonic bondingProtonationBuffers010402 general chemistry53001 natural sciences03 medical and health sciencesDeprotonationSpectroscopy Fourier Transform InfraredMoleculeNuclear ExperimentMultidisciplinarybiologyChemistryWaterBacteriorhodopsinHydrogen-Ion Concentration0104 chemical sciencesKinetics030104 developmental biologyPNAS PlusChemical physicsCytoplasmTemporal resolutionBacteriorhodopsinsbiology.proteinPhysics::Accelerator PhysicsProtonsMetabolic Networks and PathwaysProtein Binding
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Bioactive triterpenes of protium heptaphyllum gum resin extract display cholesterol-lowering potential

2021

Hypercholesterolemia is one of the major causes of cardiovascular disease, the risk of which is further increased if other forms of dyslipidemia occur. Current therapeutic strategies include changes in lifestyle coupled with drug administration. Statins represent the most common therapeutic approach, but they may be insufficient due to the onset of resistance mechanisms and side effects. Consequently, patients with mild hypercholesterolemia prefer the use of food supplements since these are perceived to be safer. Here, we investigate the phytochemical profile and cholesterol-lowering potential of Protium heptaphyllum gum resin extract (PHE). Chemical characterization via HPLC-APCI-HRMS2 and…

0301 basic medicineModels MolecularProtein ConformationDrug Evaluation Preclinical030204 cardiovascular system & hematologyPharmacologyPPARαTerpenelcsh:ChemistryPCSK9chemistry.chemical_compound0302 clinical medicineCatalytic DomainSettore BIO/10 - BiochimicaPlant Gumslcsh:QH301-705.5SpectroscopyChromatography High Pressure LiquidFlame IonizationMonacolinChemistryAnticholesteremic AgentsGeneral MedicineComputer Science ApplicationsMolecular Docking SimulationCholesterolPhytochemicalMolecular dockinglipids (amino acids peptides and proteins)Breu brancoStatinmedicine.drug_classHypercholesterolemiaArticleCatalysisGas Chromatography-Mass SpectrometryInorganic Chemistry03 medical and health sciencesNutraceuticalmedicineHumansLovastatinPhysical and Theoretical ChemistryMolecular BiologyOleananeHMGCREnzymatic activityCholesterolPCSK9Organic ChemistryStatinSettore CHIM/08 - Chimica FarmaceuticaTriterpenes030104 developmental biologyhypercholesterolemia; gene expression; HMGCR; PCSK9; PPARα; enzymatic activity; molecular docking; statin; monacolin; breu brancolcsh:Biology (General)lcsh:QD1-999Breu branco; Enzymatic activity; Gene expression; HMGCR; Hypercholesterolemia; Molecular docking; Monacolin; PCSK9; PPARα; StatinLDL receptorDietary SupplementsHepatocytesSettore BIO/14 - FarmacologiaGene expressionHydroxymethylglutaryl-CoA Reductase InhibitorsResins PlantHydrogen
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Identification of estrogen receptor α ligands with virtual screening techniques.

2016

Utilization of computer-aided molecular discovery methods in virtual screening (VS) is a cost-effective approach to identify novel bioactive small molecules. Unfortunately, no universal VS strategy can guarantee high hit rates for all biological targets, but each target requires distinct, fine-tuned solutions. Here, we have studied in retrospective manner the effectiveness and usefulness of common pharmacophore hypothesis, molecular docking and negative image-based screening as potential VS tools for a widely applied drug discovery target, estrogen receptor α (ERα). The comparison of the methods helps to demonstrate the differences in their ability to identify active molecules. For example,…

0301 basic medicineModels MolecularQuantitative structure–activity relationshipMolecular ConformationQuantitative Structure-Activity RelationshipComputational biologyMolecular Dynamics Simulationta3111BioinformaticsLigands01 natural sciencesMolecular Docking SimulationSmall Molecule Libraries03 medical and health sciencesestrogen receptor alphaDrug DiscoveryMaterials ChemistryHumansComputer SimulationPhysical and Theoretical ChemistrySpectroscopy3D-QSARVirtual screeningDrug discoveryChemistryta1182Estrogen Receptor alphaSmall Molecule LibrariesReproducibility of Resultsmolecular dockingvirtual screeningComputer Graphics and Computer-Aided DesignSmall molecule0104 chemical sciencesMolecular Docking Simulation010404 medicinal & biomolecular chemistry030104 developmental biologyArea Under Curvepharmacophore modelingligand discoverynegative imagePharmacophoreEstrogen receptor alphaJournal of molecular graphicsmodelling
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