Search results for "acids"

showing 10 items of 3520 documents

Unveiling the Lewis Acid Catalyzed Diels–Alder Reactions Through the Molecular Electron Density Theory

2020

The effects of metal-based Lewis acid (LA) catalysts on the reaction rate and regioselectivity in polar Diels&ndash

Models MolecularReaction mechanismDieneChemistry OrganicMolecular ConformationNormal DistributionPharmaceutical ScienceElectrons010402 general chemistry01 natural sciencesArticleAnalytical ChemistryCatalysisReaction ratelcsh:QD241-441chemistry.chemical_compoundNucleophilelcsh:Organic chemistryComputational chemistryDrug DiscoveryButadienesLewis acids and basesPhysical and Theoretical ChemistryLewis Acidsrelation mechanismCycloaddition Reactioncatalysis010405 organic chemistryOrganic Chemistrymolecular electron density theoryRegioselectivityLewis acid0104 chemical sciences3. Good healthchemistryChemistry (miscellaneous)ElectrophileDiels–AlderSolventsMolecular MedicineQuantum TheoryThermodynamicsMolecules
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Decarboxylation and alkaline colour fading reactions in presence of humic substances.

2002

Humic substances (HSs) can substantially influence velocity of reactions in the environment as shown on example of decarboxylation and alkaline colour (e.g., malachite green and crystal violet) fading reactions. In colour fading and decarboxylation reactions of 6-nitrobenzisoxazole-3-carboxylic acid HS act as inhibitors, but additions of surfactants change the pattern of reaction. The inhibitory activity of HSs much depends on their origin. The velocity of studied reactions depends also on pH, temperature and concentration of HS used. Possible micellar catalysis mechanism has been suggested.

Models MolecularReaction mechanismEnvironmental Engineeringgenetic structuresDecarboxylationHealth Toxicology and MutagenesisInorganic chemistryCarboxylic AcidsColorDecarboxylationCatalysisCatalysischemistry.chemical_compoundSurface-Active AgentsHydroxidesRosaniline DyesEnvironmental ChemistryHumic acidCrystal violetMalachite greenChemical decompositionHumic SubstancesMicelleschemistry.chemical_classificationPublic Health Environmental and Occupational HealthTemperatureGeneral MedicineGeneral ChemistryReaction inhibitorHydrogen-Ion ConcentrationPollutionKineticschemistryGentian VioletChemosphere
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Topology and accessibility of the transmembrane helices and the sensory site in the bifunctional transporter DcuB of Escherichia coli.

2011

C(4)-Dicarboxylate uptake transporter B (DcuB) of Escherichia coli is a bifunctional transporter that catalyzes fumarate/succinate antiport and serves as a cosensor of the sensor kinase DcuS. Sites and domains of DcuB were analyzed for their topology relative to the cytoplasmic or periplasmic side of the membrane and their accessibility to the water space. For the topology studies, DcuB was fused at 33 sites to the reporter enzymes PhoA and LacZ that are only active when located in the periplasm or the cytoplasm, respectively. The ratios of the PhoA and LacZ activities suggested the presence of 10 or 11 hydrophilic loops, and 11 or 12 α-helical transmembrane domains (TMDs). The central part…

Models MolecularRecombinant Fusion ProteinsMolecular Sequence Datalac operonTopologyBiochemistryProtein Structure SecondaryPolyethylene GlycolsProtein structureBacterial ProteinsCatalytic DomainStilbenesAmino Acid SequenceCysteineBinding sitePeptide sequenceDicarboxylic Acid TransportersEscherichia coli K12ChemistryEscherichia coli ProteinsCell MembranePeriplasmic spaceAlkaline PhosphataseTransmembrane domainMembrane proteinBiochemistryLac OperonEthylmaleimideSulfonic AcidsHydrophobic and Hydrophilic InteractionsCysteineBiochemistry
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Syntheses and structural study of bile acid amidoalcohols.

2008

Preparation, structural and thermoanalytical characterization of fourteen N-hydroxyalkyl 5beta-cholan-24-amides have been performed in this study. The utilized techniques include liquid state and CP-MAS 13C NMR spectroscopy, thermogravimetry, differential scanning calorimetry, and also powder and single crystal X-ray crystallography. The results were discussed and compared to each other and also to previous findings on similar compounds. One pure hydrate form was obtained. Six new single crystal structures were determined, including one hydrated chloroform solvate. Decomposition temperatures were found to correlate with the side chain length, and the number of the hydroxyl groups. The spati…

Models MolecularSpectrometry Mass Electrospray IonizationMagnetic Resonance SpectroscopyClinical BiochemistryCalorimetryCrystallography X-RayBiochemistryBile Acids and Saltschemistry.chemical_compoundEndocrinologyDifferential scanning calorimetrySide chainMolecular BiologyPharmacologyChloroformCalorimetry Differential ScanningMolecular StructureChemistryOrganic ChemistryNuclear magnetic resonance spectroscopyAmidesThermogravimetryCrystallographyAlcoholsHydrateSingle crystalSteroids
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Polyamine conjugates of stigmasterol.

2012

Abstract Three new polyamine conjugates with stigmasterol [(3β,22 E )-stigmasta-5,22-dien-3-ol] were synthesized and subjected to basic antimicrobial and cytotoxic tests. The conjugate derived from spermine, (3β,22 E )-stigmasta-5,22-dien-3-yl 4(12-amino-4,9-diaza-dodecylamino)-4-oxobutanoate ( 5c ), displayed considerable antimicrobial activity on Staphylococcus aureus at low concentration (50 μg mL −1 ). The cytotoxic activity was tested on cells of human T-lymfoblastic leukemia (IC 50  = 35.8 ± 10.3 μM ( 5c ) and IC 50  = 35.9 ± 5.7 μM ( 5b )) and normal human fibroblasts (IC 50  = 38.0 ± 2.8 μM ( 5c ) and IC 50  = 45.5 ± 1.9 μM ( 5b )). Conjugate 5a displayed no activity in both tests.

Models MolecularStaphylococcus aureusChemical PhenomenaStereochemistryClinical BiochemistryCarboxylic AcidsMolecular ConformationStigmasterolSpermineAntineoplastic Agentsmedicine.disease_causeBiochemistrychemistry.chemical_compoundEndocrinologyAmideCell Line TumormedicinePolyaminesCytotoxic T cellHumansta116Molecular BiologyPharmacologyStigmasterolDose-Response Relationship DrugOrganic ChemistryAntimicrobialAnti-Bacterial AgentschemistryStaphylococcus aureusDrug DesignPolyamineConjugateSteroids
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Asymmetric synthesis of α,β-diamino acid derivatives with an aziridine-, azetidine- and γ-lactone-skeleton via Mannich-type additions across α-chloro…

2012

The efficient asymmetric synthesis of new chiral γ-chloro-α,β-diamino acid derivatives via highly diastereoselective Mannich-type reactions of N-(diphenylmethylene) glycine esters across a chiral α-chloro-N-p-toluenesulfinylimine was developed. The influence of the base, LDA or LiHMDS, used for the formation of the glycine enolates, was of great importance for the anti-/syn-diastereoselectivity of the Mannich-type reaction. The γ-chloro-α,β-diamino acid derivatives proved to be excellent building blocks for ring closure towards optically pure anti- and syn-β,γ-aziridino-α-amino esters, and subsequent ring transformation into trans-3-aminoazetidine-2-carboxylic acid derivatives and α,β-diami…

Models MolecularStereochemistryAziridinesAzetidineDiamino acidRing (chemistry)BiochemistryLactoneschemistry.chemical_compoundBiosynthesisAmino AcidsPhysical and Theoretical Chemistryta116chemistry.chemical_classificationMolecular StructureSulfur CompoundsOrganic ChemistryEnantioselective synthesisStereoisomerismAziridinechemistryGlycineAzetidinesIminesChlorine CompoundsLactoneOrganic & Biomolecular Chemistry
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A synthetic method for diversification of the P1′ substituent in phosphinic dipeptides as a tool for exploration of the specificity of the S1′ bindin…

2007

Abstract A novel, general, and versatile method of diversification of the P1′ position in phosphinic pseudodipeptides, presumable inhibitors of proteolytic enzymes, was elaborated. The procedure was based on parallel derivatization of the amino group in the suitably protected phosphinate building blocks with appropriate alkyl and aryl halides. This synthetic strategy represents an original approach to phosphinic dipeptide chemistry. Its usefulness was confirmed by obtaining a series of P1′ modified phosphinic dipeptides, inhibitors of cytosolic leucine aminopeptidase, through computer-aided design basing on the structure of homophenylalanyl-phenylalanine analogue (hPheP[CH 2 ]Phe) bound in …

Models MolecularStereochemistryClinical BiochemistryLAP inhibitorsSubstituentPharmaceutical SciencePhosphinateLigandsBiochemistryAminopeptidaseLeucyl AminopeptidaseStructure-Activity Relationshipchemistry.chemical_compoundDrug DiscoveryP1′ diversificationcross-couplingMolecular BiologyalkylationBinding SitesDipeptideMolecular StructurebiologyOrganic ChemistryProteolytic enzymesActive siteHydrogen BondingStereoisomerismDipeptidesPhosphinic Acidsphosphinic pseudodipeptideschemistrybiology.proteinMolecular MedicineLeucineLead compoundBioorganic & Medicinal Chemistry
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Thermal and electrochemically assisted Pd-Cl bond cleavage in the d9-d9 Pd2dppm2Cl2 complex by Pd3 dppm3COn+ clusters (n = 2, 1, 0).

2007

A new aspect of reactivity of the cluster [Pd3(dppm)3(micro3-CO)]n+, ([Pd3]n+, n = 2, 1, 0) with the low-valent metal-metal-bonded Pd2(dppm)2Cl2 dimer (Pd2Cl2) was observed using electrochemical techniques. The direct reaction between [Pd3]2+ and Pd2Cl2 in THF at room temperature leads to the known [Pd3(dppm)3(micro3-CO)(Cl)]+ ([Pd3(Cl)]+) adduct and the monocationic species Pd2(dppm)2Cl+ (very likely as Pd2(dppm)2(Cl)(THF)+, [Pd2Cl]+) as unambiguously demonstrated by UV-vis and 31P NMR spectroscopy. In this case, [Pd3]2+ acts as a strong Lewis acid toward the labile Cl- ion, which weakly dissociates from Pd2Cl2 (i.e., dissociative mechanism). Host-guest interactions between [Pd3]2+ and Pd2…

Models MolecularStereochemistryDimer[CHIM.INOR]Chemical Sciences/Inorganic chemistry010402 general chemistryElectrochemistry01 natural sciencesMedicinal chemistryDissociation (chemistry)AdductIonInorganic Chemistrychemistry.chemical_compoundOrganophosphorus CompoundsElectrochemistryOrganometallic CompoundsMoleculeComputer SimulationLewis acids and basesPhysical and Theoretical ChemistryBond cleavageComputingMilieux_MISCELLANEOUSMolecular Structure010405 organic chemistryTemperature[ CHIM.INOR ] Chemical Sciences/Inorganic chemistry0104 chemical scienceschemistryChlorinePalladiumInorganic chemistry
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A thermodynamic insight into the recognition of hydrophilic and hydrophobic amino acids in pure water by aza-scorpiand type receptors.

2014

Interactions of different hydrophilic (His, Asp, Glu,) and hydrophobic (Ala, Phe, Tyr, Trp) amino acids in water with a scorpiand aza-macrocycle (L1) containing a pyridine group in the ring and its derivative (L2) bearing a naphthalene group in the tail have been analysed by potentiometric and calorimetric measurements. Theoretical calculations corroborate that major attractive forces that hold the adduct together are hydrogen bonds and salt-bridges, even though other interactions such as π-stacking or NH(+)⋯π may contribute in the case of hydrophobic amino acids and L2. Calorimetric measurements indicate that the interactions between L1 and the different amino acids are principally driven …

Models MolecularStereochemistryPotentiometric titrationCalorimetryBiochemistryAdductchemistry.chemical_compoundPyridineOrganic chemistryPhysical and Theoretical ChemistryAmino AcidsNaphthalenechemistry.chemical_classificationHydrogen bondOrganic ChemistrySolvationWaterHydrogen BondingReceptors ArtificialCrown CompoundsAmino acidSolutionsChaotropic agentchemistryPotentiometryThermodynamicsHydrophobic and Hydrophilic InteractionsOrganicbiomolecular chemistry
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Hydrogen and copper ion-induced molecular reorganizations in scorpionand-like ligands. A potentiometric, mechanistic, and solid-state study.

2007

Two aza scorpionand-like macrocycles (L2 and L3) have been prepared. L2 consists of a tren amine with two of its arms cyclizized with a 2,6-bis(bromomethyl)pyridine. In L3, the remaining pendant arm has been further functionalized with a fluorophoric naphthalene group. X-ray data on the compounds [H(L3)]ClO4.H2O (1) and [H3(L3)](H2PO4)3.H2O (2) as well as solution studies (pH-metry, UV-vis, and fluorescence data) show the movement of the pendant arm as a result of the protonation degree of the macrocycles and of the formation of intramolecular hydrogen bonds. X-ray data on the complexes [Cu(L2)](ClO4)2]2.H2O (3) and [Cu(L3)](ClO4)2 (4) and solution studies on Cu2+ coordination show the impl…

Models MolecularStereochemistryPotentiometric titrationProtonationLigandsInorganic ChemistryMetalchemistry.chemical_compoundX-Ray DiffractionPyridinePolymer chemistryMoleculePhysical and Theoretical ChemistryIonsMolecular StructureHydrogen bondWaterHydrogen-Ion ConcentrationPhosphorus AcidsKineticschemistryvisual_artIntramolecular forcevisual_art.visual_art_mediumPotentiometryAmine gas treatingCopperHydrogenInorganic chemistry
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