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30 results for “Catechol”
Examining Solvent Effects on the Ultrafast Dynamics of Catechol
<p>The underlying data for the paper "Examining Solvent Effects on the Ultrafast Dynamics of Catechol". This includes geometry optimizations and frequency calculations of catechol in implicit acetonitrile solvent, in an explicit solvent shell, and with two solvent molecules strategically placed. Further to this, it also contains calculated S0 and S1 energies of catechol with varied COH bond angles.</p> <p>Also included is TEAS data for catechol in acetonitrile at 5 mM and 75 mM concentrations, at pump wavelength 267 nm. All results are in delta mOD, all timescales are in ps, and all wavelengths are in nm. The scans labelled "short_scan" only have 4 time delays whereas those labelled "large_scan" contained enough to assemble a kinetic trace. The large scans only include data averaged around 450 nm probe wavelength. The scan labelled "normalised" represents six individual sets of scans spliced together and normalised via consecutive peaks. For more information on this see main body of work. </p>
Catechol[4]arene: The Missing Chiral Member of the Calix[4]arene Family
<p>Data underlying the figures in the publication “Catechol[4]arene: The Missing Chiral Member of the Calix[4]arene Family”, published in <em>Org. </em><em>Lett.</em> <strong>2020</strong>, 22, 14, 5506–5510. <a href="https://pubs.acs.org/doi/10.1021/acs.orglett.0c01864">https://pubs.acs.org/doi/10.1021/acs.orglett.0c01864</a></p> <p>Table of contents:</p> <p><strong>1. Scheme1NMRDataCompounds.mnova</strong>; Processed NMR data of all new and key compounds depicted in <em>Scheme 1</em>.</p> <p><strong>2. Scheme1GeneralProcedures.txt</strong>; Synthetic procedures of all new and key compounds depicted in <em>Scheme 1</em>.</p> <p><strong>3. Figure2XRayStructure.cif</strong>; X-ray crystal structure of (±)-1 depicted in <em>Figure 2</em>. (requires a program such as Mercury to open)</p> <p><strong>4. Figure2GeneralProcedure.txt</strong>; Crystal data and experimental for X-ray crystal structure depicted in <em>Figure 2</em>.</p> <p><strong>5. Figure3CDSpectroscopyData.xlsx</strong>; Experimental and computational data used to generate graphs in <em>Figure 3</em>.</p> <p><strong>6. Figure3Calculations.txt</strong>; Calculations used to generate graphs in <em>Figure 3</em>.</p> <p><strong>7. Figure4NMRDataTitrations.mnova</strong>; Processed NMR spectra used to generate graphs in <em>Figure 4</em>.</p> <p><strong>8. Figure4GeneralProcedures.txt</strong>; General procedures for NMR titrations performed to generate data for <em>Figure 4</em>.</p> <p><strong>9. Figure4bTitrationData.xlsx</strong>; Excel sheet containing the compiled data and generate the graphs of the titration experiment depicted in <em>Figure 4b</em>.</p> <p><strong>10. Figure4cTitrationData.xlsx</strong>; Excel sheet containing the compiled data and generate the graphs of the titration experiment depicted in <em>Figure 4c</em>.</p> <p><strong>11. Figure5NMRDataCompounds.mnova</strong>; Processed NMR data on the compounds used as guests in <em>Figure 5</em>.</p> <p><strong>12. Figure5NMRDataTitrations.mnova</strong>; Processed NMR data on the host-guest titrations in <em>Figure 5</em>.</p> <p><strong>13. Figure5GeneralProcedures.txt</strong>; General procedures for the experiments depicted in <em>Figure 5</em>.</p> <p><strong>14. Figure6NMRData.mnova</strong>; Processed NMR data used to generate <em>Figure 6</em>.</p> <p><strong>15. Figure7NMRDataCompounds.mnova</strong>; Processed NMR data on the compounds used as guests in <em>Figure 7</em>.</p> <p><strong>16. Figure7NMRDataTitrations.mnova</strong>; Processed NMR data on the host-guest titrations in <em>Figure 7</em>.</p> <p><strong>17. Figure5GeneralProcedures.txt</strong>; General procedures for the experiments depicted in <em>Figure 7</em>.</p>
A Study of Neural Circuit Responses to Catechol-O-methyl Transferase (COMT) Inhibitors
ClinicalTrials.gov study NCT01158950. IPD Sharing: Not stated. Countries: 1. Publications: 1.
The Effects of Atomoxetine on Cognition and Brain Function Based on Catechol-O-methyltransferase(COMT) Genotype
ClinicalTrials.gov study NCT00548327. IPD Sharing: Not stated. Countries: 1. Publications: 3.
Mapping out the aqueous surface chemistry of metal oxide nanocrystals; carboxylate, phosphonate and catecholate ligands
<p>Data underlying the figures in the publication “Mapping out the aqueous surface chemistry of metal oxide nanocrystals; carboxylate, phosphonate and catecholate ligands”, published in JACS Au.</p> <p> </p> <p>Table of contents:</p> <p>The <em>.pxp</em> documents contain the experimental data of the figures in the manuscript and it can be opened/edited with the software IGOR Pro 8.0 or higher.</p> <p><strong>1. Figure 1.pxp</strong>: Experimental data for <em>Figure 1</em>. (A) Solvothermal synthesis of HfO<sub>2</sub> nanocrystals starting from 1 equivalent Hf(O-tBu)<sub>4</sub> and 80 equivalents benzyl alcohol. (B) <sup>1</sup>H NMR spectra (normal or diffusion filtered) of MEEAA functionalized HfO<sub>2</sub> NCs in different solvents. The α and β resonances belong to the residual hydroxyl and methyl groups of methanol, respectively. (C) Transmission Electron Microscopy (TEM) image of the synthesized HfO<sub>2</sub> NCs. The NC diameter of the quasi-spherical NCs was calculated after measuring the surface area of at least 150 NCs and calculated the diameter as if it was a circle. A size distribution histogram and a zoomed-in image of a singular NC can be seen respectively in the bottom left and the top right corner.</p> <p><strong>2. Figure 2.pxp</strong>: Experimental data for <em>Figure 2</em>. (A) Ligand exchange performed between MEEAA functionalized NCs and PA-PEG. (B) <sup>1</sup>H NMR reference spectra in MeOD of the free ligands as reference and the stepwise titration of MEEAA functionalized NCs with PA-PEG, equivalents are with respect to the total amount of MEEAA present. (C) <sup>31</sup>P NMR spectra (4096 scans) in MeOD for the stepwise titration of MEEAA functionalized NCs with PA-PEG, broadened signals are indicative of NC binding. (D) Diffusion filtered <sup>1</sup>H NMR spectra of MEEAA functionalized NCs in MeOD after addition of 1.3 equivalents of PA-PEG. Signals arising from bound MEEAA are denoted in red, signals arising from PA-PEG are denoted in striped blue. CNC = 1210 µmol.L<sup>-1</sup>, corresponding to 34 mg NCs of this size in 0.5 ml MeOD. Resonances denoted as * are unidentified impurities.</p> <p><strong>3. Figure 3.pxp</strong>: Experimental data for <em>Figure 3. </em>Diffusion filtered <sup>1</sup>H NMR spectrum of the NC suspension in MeOD at 1.3 equivalents PA-hex-PEG added.</p> <p><strong>4. Figure 4.pxp</strong>: Experimental data for <em>Figure 4.</em> (A) and (B) <sup>31</sup>P NMR spectra of PA-PEG and PA-hex-PEG functionalized NCs at different D<sub>2</sub>O volume %. (C) Free ligand fraction for PA-PEG and PA-hex-PEG at different D<sub>2</sub>O volume %, determined by peak deconvolution.</p> <p><strong>5. Figure 5.pxp</strong>: Experimental data for <em>Figure 5.</em> (A) Ligand exchange performed between MEEAA functionalized NCs and nitrodopamine-mPEG. (B) <sup>1</sup>H NMR spectra before and after the ligand exchange titration performed in D<sub>2</sub>O with nitrodopamine-mPEG. 1.5 equivalents of nitrodopamine-mPEG were added and the pH was kept above 5 at all times during addition, the purified nitrodopamine functionalized NC spectrum was measured at pH = 7.4. CNC = 128 µmol.L<sup>-1</sup>, corresponding to 14.4 mg NCs of this size in 2 ml D<sub>2</sub>O.</p> <p><strong>6. Figure 6.pxp</strong>: Experimental data for <em>Figure 6. </em>Effect of pH on ligand binding and stability in water for purified NCs functionalized with PA-PEG, PA-hex-PEG and nitrodopamine-mPEG. (A) Bound and unbound ligand fraction in D<sub>2</sub>O based on NMR peak deconvolution at different pH values. (B) Z-average value of NCs in DLS at different pH values. (C) Zeta potential of the NCs at different pH values. All measurements were performed at constant ionic strength (0.01 mol.L<sup>-1</sup> NaCl) at 25°C</p> <p><strong>7. Figure 7.pxp</strong>: Experimental data for <em>Figure 7.</em> Stability of functionalized NCs in different concentrations of phosphate buffered saline (PBS) at pH 7.4 and 25°C. (A) Colloidal stability of functionalized nanocrystals measured using DLS z-average values at different PBS concentrations. (B) Stability of functionalized NCs in 2X PBS over time at pH 7.4 and 25°C.</p> <p><strong>8. Figure 9.pxp</strong>: Experimental data for <em>Figure 9.</em> UV-VIS spectra of purified nitrodopamine-mPEG functionalized NCs at different pH values in H2O.</p> <p> </p>
Fig. 5 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 5. Possible biosynthetic pathway for the nitro derivatives, catecholic alkaloids and their sulfonates from P. oleracea (DDC: dopa decarboxylase; RNS: reactive nitrogen species; TH: tyrosine hydroxylase).
Fig. 6 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 6. Dose-dependent inhibition of nitro derivative 12 against LPS-induced NO production in RAW 264.7 macrophage cells (n = 3) (****p <0.0001, versus vehicle control, ####p <0.0001, versus LPS-treated model, 3,4-dihydroxy-benzohydroxamic acid (Didox) was used as the positive control with IC value of 70 μM).
Fig. 4 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 4. Calculated and experiment ECD of compounds 4, 10–11, 15–17 and their possible stereostructures
Pharmacokinetics of Levodopa/Carbidopa Infusion With and Without Oral Catechol-O-methyl Transferase (COMT) Inhibitors
ClinicalTrials.gov study NCT00906828. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Reference Values for Plasma Catechols
ClinicalTrials.gov study NCT00267904. IPD Sharing: NO. Countries: 1. Publications: 3.
Relation of Catechol-O-methyltransferase (COMT) Genotype and Response to Cognitive Remediation Schizophrenia
ClinicalTrials.gov study NCT00664274. IPD Sharing: Not stated. Countries: 1. Publications: 2.
Partitioning of Catechol Derivatives in Lipid Membranes: Implications for Substrate Specificity to Catechol-O-methyltransferase
<p>The data used for publication "Partitioning of Catechol Derivatives in Lipid Membranes: Implications for Substrate Specificity to Catechol-<em>O</em>-methyltransferase" in ACS Chemical Neuroscience (2020), 11(6), 969-978.</p>
Data from: Catechol 2,3-dioxygenase and other meta-cleavage catabolic pathway genes in the 'anaerobic' termite gut spirochete Treponema primitia
Microorganisms have evolved a spectacular diversity of metabolisms, some of which allow them to overcome environmental constraints, utilize abundant but inaccessible resources and drive nutrient cycling in various ecosystems. The termite hindgut microbial community is optimized to metabolize wood, and in recent years, the in situ physiological and ecological functions of community members have been researched. Spirochetes are abundant in the termite gut, and herein, putative aromatic meta-cleavage pathway genes typical of aerobic pseudomonads were located in genomes of homoacetogenic termite hindgut 'anaerobes', Treponema primitia str. ZAS-1 and ZAS-2. Phylogenetic analyses suggest the T. primitia catechol 2,3-dioxygenase and several other essential meta-pathway genes were acquired from an α-proteobacterium in the distant past to augment several genes T. primitia acquired from anaerobic firmicutes that do not directly catabolize aromatics but can contribute to the final pathway steps. Further, transcripts for each meta-pathway gene were expressed in strictly anaerobic cultures of T. primitia str. ZAS-2 indicative of constitutive pathway expression. Also, the addition of catechol + O2 to T. primitia liquid cultures resulted in the transient accumulation of trace amounts of the yellow ring cleavage product, hydroxymuconic semialdehyde. This is the first evidence of aromatic ring cleavage in the phylum (division) Spirochetes. Results also support a possible role for T. primitia in termite hindgut O2/lignin aromatic monomer metabolism. Potential O2-dependent yet nonrespiratory microbial metabolisms have heretofore been overlooked and warrant further investigation. These metabolisms could describe the degradation of plant-derived and other aromatics in microoxic environments and contribute significantly to carbon turnover.
Plant-derived catechols are substrates of TonB-dependent transporters and sensitize Pseudomonas aeruginosa to siderophore-drug conjugates
<p>The dataset contains raw data used to generate the figures of the associated mansucript</p>
The influence of catechols on the magnetization of iron oxide nanoparticles - raw data
<p>Data are related to the paper "<span><span>The influence of catechols on the magnetization of iron oxide nanoparticles", <span><a href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10305071/#">Nanomaterials (Basel).</a></span> 2023 Jun; 13(12): 1822 doi: <a href="https://doi.org/10.3390%2Fnano13121822" target="_blank" rel="noopener noreferrer">10.3390/nano13121822</a></span></span></p>
Fig. 1 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 1. Chemical structures of compounds 1–22 isolated from P. oleracea.
Fig. 3 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 3. Crystal structure of compound 2 monohydrate.
Fig. 2 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 2. Key HMBC (H→C) correlations of compounds 1, 3–6, 10, 16, and 17.
Data from: Catechol-O-Methyltransferase moderates effect of stress mindset on affect and cognition
Open the record for dataset details and reuse information.
Data from: Catechol 2,3-dioxygenase and other meta-cleavage catabolic pathway genes in the ‘anaerobic’ termite gut spirochete Treponema primitia
Open the record for dataset details and reuse information.
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