catechol/dental caries

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Self-Assembled Boronic Ester Cavitand Capsules with Various Bis(catechol) Linkers: Cavity-Expanded and Chiral Capsules.

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Two molecules of cavitand tetraboronic acid and four molecules of various bis(catechol) linkers self-assemble into capsules through the formation of eight dynamic boronic ester bonds. Each capsule has a different cavity size depending on the linker used, and shows particular guest encapsulation

Studying the catechol binding cavity in comparative models of human dopamine D2 receptor.

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Obtaining more structural information of human dopamine D(2) receptor may help in the design of better therapeutic agents against diseases such as Parkinson. In this study attempts have been made to develop a functional model for the catechol binding site of the human dopamine D(2) receptor, with

X-ray structures of 4-chlorocatechol 1,2-dioxygenase adducts with substituted catechols: new perspectives in the molecular basis of intradiol ring cleaving dioxygenases specificity.

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The crystallographic structures of 4-chlorocatechol 1,2-dioxygenase (4-CCD) complexes with 3,5-dichlorocatechol, protocatechuate (3,4-dihydroxybenzoate), hydroxyquinol (benzen-1,2,4-triol) and pyrogallol (benzen-1,2,3-triol), which act as substrates or inhibitors of the enzyme, have been determined

Prospecting for new catechol- O-methyltransferase (COMT) inhibitors as a potential treatment for Parkinson's disease: a study by molecular dynamics and structure-based virtual screening

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Parkinson's disease (PD) is a neurodegenerative, chronic, and progressive disease, common in the elderly. The catechol-O-methyltransferase (COMT) is a monomeric enzyme involved in dopamine (DA) degradation, the neurotransmitter in deficit in patients with PD. The reference treatment of PD

Inhibition activities of catechol diether based non-nucleoside inhibitors against the HIV reverse transcriptase variants: Insights from molecular docking and ONIOM calculations.

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The therapeutic effectiveness of the catechol diether analogs against both the wild-type and drug-resistant reverse transcriptase (RT) mutants of HIV strains are investigated by performing molecular docking and hybrid ONIOM calculations. The docking protocol has been used to predict the binding

Structural and thermochemical characterization of lipoxygenase-catechol complexes.

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A complex between native, iron(II) soybean lipoxygenase 3 and 4-nitrocatechol, a known inhibitor of the enzyme, has been detected by isothermal titration calorimetry and characterized by X-ray crystallography. The compound moors in the central cavity of the protein close to the essential iron atom,

Effects of surface hydrophobicity on the catalytic iron ion retention in the active site of two catechol 1,2-dioxygenase isoenzymes.

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The different behaviour of two isozymes (IsoA and IsoB) of catechol 1,2-dioxygenase (C 1,20) from Acinetobacter radioresistens S13 on a hydrophobic interaction, Phenyl-Sepharose chromatographic column, prompted us to investigate the role of superficial hydrophobicity on structural-functional aspects

The 1.8 A crystal structure of catechol 1,2-dioxygenase reveals a novel hydrophobic helical zipper as a subunit linker.

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BACKGROUND Intradiol dioxygenases catalyze the critical ring-cleavage step in the conversion of catecholate derivatives to citric acid cycle intermediates. Catechol 1,2-dioxygenases (1, 2-CTDs) have a rudimentary design structure - a homodimer with one catalytic non-heme ferric ion per monomer, that

Homology modeling, simulation and molecular docking studies of catechol-2, 3-Dioxygenase from Burkholderia cepacia: Involved in degradation of Petroleum hydrocarbons.

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Catechol 2, 3-dioxygenase is present in several types of bacteria and undergoes degradation of environmental pollutants through an important key biochemical pathways. Specifically, this enzyme cleaves aromatic rings of several environmental pollutants such as toluene, xylene, naphthalene and

Catechol-modified chitosan/hyaluronic acid nanoparticles as a new avenue for local delivery of doxorubicin to oral cancer cells

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Local administration of chemotherapeutic drugs to a tumor site in the oral cavity can provide high drug concentrations in the tumor area and reduce systemic side effects. In this work, catechol (Cat)-modified chitosan/hyaluronic acid (HA) nanoparticles (NPs), hereinafter referred to as Cat-NPs, were

Natural products for dental caries prevention.

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Selected natural compounds were evaluated for their effects on dental caries due to different strains of Streptococcus mutans bacteria. Out of 39 tested compounds, four (catechol, emetine, quinine, and flavone) showed potent inhibitory activity on different strains of S. mutans at 6.25 microg/mL or

Genipin-crosslinked catechol-chitosan mucoadhesive hydrogels for buccal drug delivery.

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Drug administration via buccal mucosa is an attractive drug delivery strategy due to good patient compliance, prolonged localized drug effect, and avoidance of gastrointestinal drug metabolism and first-pass elimination. Buccal drug delivery systems need to maintain an intimate contact with the

Catechol imine ligands: from helicates to supramolecular tetrahedra.

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Di- and tricatechol imines are easily accessible by condensation of appropriate amines with 2,3-dihydroxybenzaldehyde. Dicatechol imines can be used for the alkali metal template-directed self-assembly of dinuclear triple-stranded helicates or meso-helicates with high diastereoselectivity.

Recognition dynamics of dopamine to human Monoamine oxidase B: role of Leu171/Gln206 and conserved water molecules in the active site cavity.

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The human Monoamine oxidase (hMAO) metabolizes several biogenic amine neurotransmitters and is involved in different neurological disorders. Extensive MD simulation studies of dopamine-docked hMAO B structures have revealed the stabilization of amino-terminal of the substrate by a direct and

Adhesive barrier/directional controlled release for cartilage repair by endogenous progenitor cell recruitment.

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A new design concept in controlled release chemistry is reported in this study. Unlike current depots that release drugs in all direction by an isotropic way, we demonstrate that directional release only to a clinically beneficial direction results in improved disease treatment. To achieve the

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