Search results for "molecular mechanisms"

showing 8 items of 18 documents

Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone throug…

2020

The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components (TACs) permits its characterisation as carbenoid and zwitterionic TACs, thus having a different reactivity. The analysis of the conceptual Density Functional Theory (DFT) indices accounts for the very low polar character of these 32CA reactions, while analysis of the DFT energies accounts for the opposite chemoselectivity experimentally observed. Topological analysis of the ELF along the single bond formation makes it possible to characteri…

Models MolecularNitrilemolecular mechanismsPharmaceutical Science010402 general chemistrynitrilimines01 natural sciencesArticleAnalytical Chemistrylcsh:QD241-441chemistry.chemical_compoundlcsh:Organic chemistryComputational chemistryDrug DiscoveryNitrilesSingle bondReactivity (chemistry)Physical and Theoretical ChemistryChemoselectivityCarbenoidCycloaddition ReactionMolecular Structure010405 organic chemistryChemistryNitrilimineOrganic ChemistryBiphenyl Compoundsmolecular electron density theory[3+2] cycloadditionsCycloaddition0104 chemical sciencesChemistry (miscellaneous)chemoselectivitynitrile oxidesMolecular MedicineQuantum TheoryDensity functional theoryMolecules

researchProduct

A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions

2017

The electronic structure and the participation of the simplest azomethine imine (AI) in [3+2] cycloaddition (32CA) reactions have been analysed within the Molecular Electron Density Theory (MEDT) using DFT calculations at the MPWB1K/6-311G(d) level. Electron localisation function (ELF) topological analysis reveals that AI has a pseudoradical structure, while the conceptual DFT reactivity indices characterise this TAC as a moderate electrophile and a good nucleophile. The non-polar 32CA reaction of AI with ethylene takes place through a one-step mechanism with low activation energy, 5.3 kcal/mol-1. A bonding evolution theory (BET) study indicates that this reaction takes place through a non-…

Models MolecularThiosemicarbazones[3+2] cycloaddition reactionsImineMolecular Conformationmolecular mechanismsazomethine iminePharmaceutical ScienceElectronsElectronic structureActivation energy010402 general chemistry01 natural sciencesArticlebonding evolution theoryAnalytical Chemistrychemistry.chemical_compoundNucleophileComputational chemistryDrug Discoveryconceptual density functional theoryMoleculeReactivity (chemistry)organic_chemistryelectron densityPhysical and Theoretical Chemistryazomethine imine; [3+2] cycloaddition reactions; molecular electron density theory; conceptual density functional theory; electron localisation function; bonding evolution theory; electron density; molecular mechanisms; chemical reactivityCycloaddition ReactionMolecular Structure010405 organic chemistrymolecular electron density theoryOrganic ChemistryCycloaddition0104 chemical scienceschemistryChemistry (miscellaneous)ElectrophileQuantum TheoryThermodynamicsMolecular MedicineDensity functional theoryImineselectron localisation functionAzo Compoundschemical reactivityMolecules; Volume 22; Issue 5; Pages: 750

researchProduct

Moderate-Vigorous Physical Activity across Body Mass Index in Females : Moderating Effect of Endocannabinoids and Temperament

2014

Altres ajuts: This manuscript was supported by grants from Instituto Salud Carlos III (FIS PI11/210 and CIBERobn). Sarah Sauchelli is recipient of a pre-doctoral Grant (2013-17) by IDIBELL. Jose C. Fernández-García is recipient of a 'Rio Hortega' contract from 'Instituto de Salud Carlos III', Madrid, Spain (CM12/00059). The funders had no role in the study design, data collection and analysis, decision to publish, or preparation of the manuscript. Endocannabinoids and temperament traits have been linked to both physical activity and body mass index (BMI) however no study has explored how these factors interact in females. The aims of this cross-sectional study were to 1) examine differences…

PhysiologyObesidad:Phenomena and Processes::Physiological Phenomena::Body Constitution::Body Weights and Measures::Body Mass Index [Medical Subject Headings]Social SciencesDonesÍndice de masa corporalBlood plasmaBiochemistry:Phenomena and Processes::Physiological Phenomena::Body Constitution::Body Weights and Measures::Body Size::Body Weight::Overweight::Obesity [Medical Subject Headings]Body Mass IndexMorbid obesityEndocrinologyFemalesMedicine and Health SciencesHomeostasisPsychologyPublic and Occupational HealthBody mass index (BMI)Big Five personality traitsmedia_commonMultidisciplinaryQRNeurochemistryMiddle AgedLipidsEating disordersEndocannabinoidesPhysiological ParametersHomeostatic MechanismsEating disordersMedicineHarm avoidanceObesitatFemaleBehavioral and Social Aspects of HealthBioelectrical impedance analysisResearch ArticlePersonality:Chemicals and Drugs::Lipids::Fatty Acids::Fatty Acids Unsaturated::Arachidonic Acids [Medical Subject Headings]Adultmedicine.medical_specialtyEsfuerzo físicoMujerSciencemedia_common.quotation_subjectObesitat mòrbidaExerciciMotor ActivityBiology:Psychiatry and Psychology::Behavior and Behavior Mechanisms::Personality::Temperament [Medical Subject Headings]Internal medicinemedicine:Phenomena and Processes::Musculoskeletal and Neural Physiological Phenomena::Musculoskeletal Physiological Phenomena::Musculoskeletal Physiological Processes::Physical Exertion [Medical Subject Headings]HumansÁcidos araquidónicosWomenObesitySports and Exercise MedicineTemperamentTrastorns de la conducta alimentàriaExerciseMotivationBehavior:Chemicals and Drugs::Chemical Actions and Uses::Pharmacologic Actions::Molecular Mechanisms of Pharmacological Action::Neurotransmitter Agents::Endocannabinoids [Medical Subject Headings]Human MovementPhysical activityTemperamentoBody WeightCognitive PsychologyNovelty seekingBiology and Life SciencesModerate-vigorous physical activity (MVPA)NeuroendocrinologyPlasma sanguinimedicine.diseaseObesityMorbid ObesityMetabolismEndocrinology:Check Tags::Female [Medical Subject Headings]Cognitive ScienceTemperamentEnergy MetabolismPhysiological ProcessesBody mass indexNeuroscienceEndocannabinoids

researchProduct

Co-Infections by Fusarium circinatum and Phytophthora spp. on Pinus radiata: Complex Phenotypic and Molecular Interactions

2021

13 Pág. Instituto de Ciencias Forestales (ICIFOR)

Plant-defense molecular mechanismsFusarium circinatumPlant SciencePhytophthora xcambivoraArticleMicrobiologyplant- oomycetes- fungal interactionPlant defense against herbivoryMonterey pinePathogenEcology Evolution Behavior and Systematicshousekeeping genePhytophthora xcambivoraHousekeeping genesEcologybiologyInoculationPlant- oomycetes- fungal interactionsPinus radiataBotanySettore AGR/12 - Patologia Vegetaleplant-defense molecular mechanismbiology.organism_classificationPR3PR5Housekeeping geneP. parvisporaQK1-989ChitinasePALbiology.proteinPitch canker diseasePhytophthoraGene expressionP. parvisporaPhytophthora xcambivorapitch canker disease; Monterey pine; Phytophthora xcambivora; P. parvispora; plant- oomycetes- fungal interactions; gene expression; housekeeping genes; plant-defense molecular mechanisms; PR3; PR5; PAL

researchProduct

Unravelling [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory

2018

Después de la primera clasificación de las reacciones 32CA en reacciones de tipo zw y pr, establecidas en el año 2014, la estructura y reactividad de los TACs más importantes utilizados en las reacciones 32CA ha sido completamente caracterizado en base a la MEDT propuesta recientemente. Entre la gran cantidad de trabajo desarrollado a lo largo de la presente tesis doctoral, se han seleccionado y discutido ocho publicaciones representativas, que permitieron caracterizar dos nuevos tipos de reactividad y consolidar la reactividad original de tipo zw. Así, dependiendo de las cuatro estructuras electrónicas diferentes de los TACs, es decir, pseudodiradical, pseudoradical, carbenoide y zwitterió…

[3+2] Cycloaddition ReactionsMolecular Electron Density TheoryMolecular MechanismsTheoretical Organic ChemistryOrganic Reactivity

researchProduct

Exploiting Glomus intraradices sequencing data to dissect molecular mechanisms of plant genome control over fungal gene expression in mycorrhiza

2006

International audience

[SDV] Life Sciences [q-bio]molecular mechanisms of plant genome control[SDV]Life Sciences [q-bio]sequencing datafungal gene expressionmycorrhizaGlomus intraradicesComputingMilieux_MISCELLANEOUS

researchProduct

Amyloid beta-peptide aggregation and interaction with yeast cells membranes

2017

Protein misfolding, aggregation and conversation...

amyloid cell membrane molecular mechanisms of diseaseSettore FIS/07 - Fisica Applicata(Beni Culturali Ambientali Biol.e Medicin)

researchProduct

Modulation of the Endocannabinoids N-Arachidonoylethanolamine (AEA) and 2-Arachidonoylglycerol (2-AG) on Executive Functions in Human.

2013

Animal studies point to an implication of the endocannabinoid system on executive functions. In humans, several studies have suggested an association between acute or chronic use of exogenous cannabinoids (Δ9-tetrahydrocannabinol) and executive impairments. However, to date, no published reports establish the relationship between endocannabinoids, as biomarkers of the cannabinoid neurotransmission system, and executive functioning in humans. The aim of the present study was to explore the association between circulating levels of plasma endocannabinoids N-arachidonoylethanolamine (AEA) and 2-Arachidonoylglycerol (2-AG) and executive functions (decision making, response inhibition and cognit…

researchProduct