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82 results for “Thiol”
Enhanced degradability of thiol-ene composites through the inclusion of isosorbide-based polycarbonates
<p><span>Open reduction internal fixation (ORIF) metal plates and screws remain the established standard-of-care for complex fracture fixation. They however have drawbacks such as limited customization, soft-tissue adhesions and a lack of degradation. Bone cements and composites are being developed as alternative fixation techniques in order to overcome these issues. One such composite is a strong, stiff and shapeable hydroxyapatite-containing material consisting of 1,3,5-triazine-2,4,6-trione (TATO) monomers which cures through high energy visible (HEV) light induced thiol-ene coupling (TEC) chemistry. Previous human cadaver and <em>in vivo</em> studies have shown that patches of this composite provide sufficient fixation for healing bone fractures; however, the composite lacks degradability. To promote degradation through hydrolysis, new allyl-functionalized isosorbide-based polycarbonates have been added into the composite formulation and their impact has been evaluated. Three polycarbonates with allyl functionalities, located at termini (aPC1 and aPC2) or in the backbone (aPC3), were synthesized. Composites containing 1, 3 and 5 wt% of aPCs 1-3 were formulated and evaluated with regards to mechanical properties, water absorption, hydrolytic degradation and cytotoxicity. Allyl-functionalized polycaprolactone (aPCL) was synthesized and used as a comparison. When integrated into the composite, aPC3 significantly impacted the material’s properties, with the 5wt% aPC3 formulation showing a significant increase in degradation of 469 %, relative to the formulation not containing any aPCs after 8 weeks’ immersion in PBS, along with a modest decrease in modulus of 28 % to 4.01 (0.3) GPa. Osteosyntheses combining the aPC3 3 and 5 wt% formulations with screws on synthetic bones with ostectomies matched or outperformed the ones made with previously studied neat composite with regards to bending stiffness and strength in 4-point monotonic bending before and after immersion in PBS. The favorable mechanical properties, increased degradation, and non-toxic characteristics of the materials present aPC3 as a promising additive for the TATO composite formulations. This combination resulted in stiff composites with long-term degradation suitable for bone fracture repair. </span></p>
Surveyance of apparent unfolding curves via thiol labelling
<p>Dataset contains raw and preprocessed data for fluorescence and proteomic studies respectively. In each case, protein foldedness was probed using thiol reactivity. The raw mass spectrometry proteomics data have also been deposited to the ProteomeXchange Consortium via the PRIDE partner repository, with the dataset identifiers PXD022587, PXD022640 and PXD030567.</p>
Precision synthesis of reducing-end thiol-modified cellulose enabled by enzyme selection
<p>We provide here the underlying data of the publication "Precision synthesis of reducing-end thiol-modified cellulose enabled by enzyme selection". Please find the abstract below.</p> <p>Enzyme-catalyzed iterative <em>β</em>-1,4-glycosylation of <em>β</em>-glycosides is promising for bottom-up polymerization of reducing-end-modified cello-oligosaccharide chains. Self-assembly of the chains from solution yields crystalline nanocellulose materials with properties that are tunable by the glycoside group used. Cellulose chains with a reducing-end thiol group are of interest to install a controllable pattern of site-selective modifications into the nanocellulose material. Selection of the polymerizing enzyme (cellodextrin phosphorylase; CdP) was pursued here to enhance the synthetic precision of <em>β</em>-1-thio-glucose conversion to generate pure “1-thio-cellulose” (≥95%) unencumbered by plain (unlabeled) cellulose resulting from enzymatic side reactions. The CdP from <em>Clostridium stercorarium</em> (<em>Cs</em>CdP) was 21 times more active on <em>β</em>-1-thio-glucose (0.17 U/mg; 45 °C) than the CdP from <em>Clostridium cellulosi</em> (<em>Cc</em>CdP), and it lacked hydrolase activity, which is substantial in <em>Cc</em>CdP, against the α-D-glucose 1-phosphate donor substrate. The combination of these enzyme properties indicated that <em>Cs</em>CdP is a practical catalyst for 1-thio-cellulose synthesis directly from <em>β</em>-1-thio-glucose (8 h; 25 mol% yield) that does not require a second enzyme (cellobiose phosphorylase), which was essential when using the less selective <em>Cc</em>CdP. The 1-thio-cellulose chains had an average degree of polymerization of ∼10 and were assembled into highly crystalline cellulose II crystallinity material.</p>
Data for "Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2"
<p>This repository provides the original datasets for the manuscript "Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2". It includes the original experimental data as well as the iPython Notebooks used to treat it in "<a href="../api/records/10160204/draft/files/Data_and_Analysis.zip/content" target="_blank" rel="noopener noreferrer">Data_and_Analysis.zip</a>" (see readme in individual folders for precise information), the datasets for the structure search and molecular dynamics calculations in "<a href="../api/records/10160204/draft/files/structure_search_and_MD.zip/content" target="_blank" rel="noopener noreferrer">structure_search_and_MD.zip</a>", as well as the data for the DFT calculations for the projected electronic density of states (PDoS) and the orbital densities of Fig.5 and 8 in "<a href="../api/records/10160204/draft/files/fig5.zip/content" target="_blank" rel="noopener noreferrer">fig5.zip</a>" and "<a href="../api/records/10160204/draft/files/fig8.zip/content" target="_blank" rel="noopener noreferrer">fig8.zip</a>", respectively.</p> <p> </p>
Primary data for N-heterocyclic carbene switchable radical or benzyne meditated arylation of thiols using DMF/KOtBu
<p>NMR data files for the manuscript:</p> <p><br>N-heterocyclic carbene switchable radical or benzyne mediated arylation of thiols using DMF/KOtBu</p> <p> </p> <p>Consists of FID files for all diaryl sulfides presented in the manuscript. These may be opened using NMR processing software such as Topspin, Spinworks or MestReNova.</p> <p> </p>
Adsorption to sulfonate-terminated thiol hair-mimetic surface
<p>Raw data from Neutron Reflectometry experiment performed at ANSTO, ACNS/NDF proposal 16984. 2 files (corresponding to incident angles of 0.65° and 3°) for each step.</p> <p><span>PLP0063563-63564-63687-63688: Direct beam in air and through silicon, respectively.</span></p> <p><span>PLP0063658-9: gold-coated substrate in air</span></p> <p><span>The remaining files are from the solid/liquid experiment.</span></p>
Thiol catalyzed NO-ferro-heme signaling
<p class="MsoNormal"><span class="normaltextrun"><span>Nitric oxide (NO) is an endogenously produced </span></span><span><span>signaling molecule that regulates blood flow and platelet activation. However, </span><span>intracellular and intravascular diffusion of NO </span></span><span>are s</span>everely limited by scavenging reactions with hemoglobin, myoglobin, and other hemoprotein<span class="normaltextrun"><span>s, raising unanswered questions as to how free NO can signal in hemoprotein-rich environments</span></span><span class="normaltextrun"><span><span><span>.</span></span></span><span> We explored the hypothesis that NO could be stabilized as a ferrous heme-nitrosyl complex (Fe</span></span><span class="normaltextrun"><span><sup><span><span>2+</span></span></sup></span></span><span class="normaltextrun"><span><span>-NO</span>, NO-ferroheme. Unexpectedly, we observed a rapid reaction of NO with labile ferric heme (Fe</span></span><span class="normaltextrun"><span><sup><span><span>3+</span></span></sup></span></span><span class="normaltextrun"><span><span>) and a reduced thiol to yield NO-ferroheme and a </span>thiyl radical. This thiol-catalyzed reductive nitrosylation reaction occurs readily when </span></span><span class="normaltextrun"><span><span>hemin is solubilized in lipophilic environments, such as red blood cell membranes or bound to serum album</span></span></span><span>in.</span> <span>The resulting </span><span>NO-fe</span><span class="normaltextrun"><span><span>rroheme</span> is stable, even in the presence of oxyhemoglobin, and potently inhibits platelet activation. NO-ferroheme albumin administered intravenously to mic</span></span>e <span>results in </span><span>d</span><span class="normaltextrun"><span><span>ose-dependent</span></span></span><span class="normaltextrun"><span><span> vasod</span></span></span><span>ilat</span><span>ion</span><span> at</span><span class="normaltextrun"><span><span><span> low- to mid-nanomolar concentrations. </span>In conclusion, we report the fastest rate of reductive nitrosylation observed to date to generate a NO-ferroheme molecule that resists oxidative inactivation, is soluble in cell membranes, and is transported intravascularly by albumin to promote potent vasodilation. </span></span><span class="eop"><span><span> </span></span></span></span></p>
Fundus Findings and Thiol-Disulfide Homeostais
ClinicalTrials.gov study NCT05958927. IPD Sharing: NO. Countries: 1. Publications: 4.
Thiol catalyzed NO-ferro-heme signaling
Open the record for dataset details and reuse information.
Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein
<p>The role of structural factors and of electrostatic interactions with the environment on the outcome of thiol–disulfide exchange reactions were investigated in a mutated immunoglobulin domain (I27*) under mechanical stress. An extensive ensemble of molecular dynamics trajectories was generated by means of QM/MM simulations for a total sampling of 5.7 μs. A significant number of thiol–disulfide exchanges were observed, and the Cys32 thiolate preferred to attack Cys55 over Cys24, in agreement with previous experimental and computational studies. The structural features as well as electronic structures of the thiol–disulfide system along the reaction were analyzed, as were the electrostatic interactions with the environment. The previous findings of better accessibility of Cys55 were confirmed. Additionally, the reaction is found to be directed by the electrostatic interactions of the involved sulfur atoms with the molecular environment. The relationships of atomic charges, which stem from the electrostatic interactions, lead to the kinetic preference of the attack on Cys55. Further, QM/MM metadynamics simulations of thiol–disulfide exchange in a small model system with varied artificial external electric potentials revealed changes in reaction kinetics of the same magnitude as in I27*. Therefore, the electrostatic interactions are confirmed to play a role in the regioselectivity of the thiol–disulfide exchange reactions in the protein.</p>
Selenium-Centered Cascade Exchangers and Conformational Control Unlock Unique Patterns of Thiol-Mediated Cellular Uptake: Original Data
<p>Original data and procedures for the synthesis of compounds <strong>8</strong>, <strong>13</strong>, <strong>28</strong>, and <strong>29</strong>, and cell experiments </p>
Data for Publication "Nucleation behavior of SnS2 on thiol functionalized SAMs during solution based atomic layer deposition"
<p>Raw data, reduced data and fitting scripts used to produce figures in publication "Nucleation behavior of SnS2 on thiol functionalized SAMs dur-<br>ing solution based atomic layer deposition", K.Götz et al. in Advanced Materials Interfaces (Wiley), https://doi.org/10.1002/admi.202300990.</p> <p>The data is composed in a .zip file. The zip file contains a folder for each graphic in the publication containing data. In these folders data is filed as "raw data", "reduced data" and "fit script". With the datasets and fit files contained within the .zip folder all data from the publication can be reproduced.</p> <p>The rawdata folders contain the raw data as produced from the used instrument. This consists of:</p> <ul> <li>DESY: Detector tiff images for each scattering angle</li> <li>GIWAXS: Detector tiff images, containing silver behenate measurements for distance calibration.</li> <li>XRR Inhouse: xy-ASCII files in .ras format of RIGAKU.</li> <li>AFM: .tiff image produced by PARKS Systems</li> </ul> <p>The reduced data contains xy-ASCII files of the data reduced to the form presented in the publication.</p> <p>Fit scripts contain the scripts used to fit the data. This consists of:</p> <ul> <li>.hgx files for genX for XRR fits</li> <li>a file structure with scripts to use with the DISCUS suite for the GIWAXS data</li> </ul>
Spectral and computational dataset for "Hydrogen-atom-assisted processes on thioacetamide in para-H2 matrix – Formation of thiol tautomers"
<p>TA-pH2_exp.zip: IR spectral data (both blank and 'real' experiments) including difference spectra, lab note files</p> <p>TA-pH2_calc.zip: Gaussian job and output files</p>
The Effect of Oral Zinc Supplementation on Thiol Oxido-reductive Index
ClinicalTrials.gov study NCT02985905. IPD Sharing: YES. Countries: 1. Publications: 1.
Thiol-disulfide Homeostasis in Patients With Ovarian Cancer
ClinicalTrials.gov study NCT05011539. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Effect of Thiol-Disulfide Homeostasis and Ischemia-Modified Albumin Levels on IVF Results in Male Factor Infertility
ClinicalTrials.gov study NCT07033429. IPD Sharing: YES. Countries: 1. Publications: 3.
Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein
Open the record for dataset details and reuse information.
Data from: The use of a mercury biosensor to evaluate the bioavailability of mercury-thiol complexes and mechanisms of mercury uptake in bacteria
As mercury (Hg) biosensors are sensitive to only intracellular Hg, they are useful in the investigation of Hg uptake mechanisms and the effects of speciation on Hg bioavailability to microbes. In this study, bacterial biosensors were used to evaluate the roles that several transporters such as the glutathione, cystine/cysteine, and Mer transporters play in the uptake of Hg from Hg-thiol complexes by comparing uptake rates in strains with functioning transport systems to strains where these transporters had been knocked out by deletion of key genes. The Hg uptake into the biosensors was quantified based on the intracellular conversion of inorganic mercury (Hg(II)) to elemental mercury (Hg(0)) by the enzyme MerA. It was found that uptake of Hg from Hg-cysteine (Hg(CYS)2) and Hg-glutathione (Hg(GSH)2) complexes occurred at the same rate as that of inorganic complexes of Hg(II) into Escherichia coli strains with and without intact Mer transport systems. However, higher rates of Hg uptake were observed in the strain with a functioning Mer transport system. These results demonstrate that thiol-bound Hg is bioavailable to E. coli and that this bioavailability is higher in Hg-resistant bacteria with a complete Mer system than in non-resistant strains. No difference in the uptake rate of Hg from Hg(GSH)2 was observed in E. coli strains with or without functioning glutathione transport systems. There was also no difference in uptake rates between a wildtype Bacillus subtilis strain with a functioning cystine/cysteine transport system, and a mutant strain where this transport system had been knocked out. These results cast doubt on the viability of the hypothesis that the entire Hg-thiol complex is taken up into the cell by a thiol transporter. It is more likely that the Hg in the Hg-thiol complex is transferred to a transport protein on the cell membrane and is subsequently internalized.
Inclusive Pattern Generation Protocols to Decode Thiol-Mediated Uptake: Original Data
<p>Original data underlying the publication entitled "Inclusive Pattern Generation Protocols to Decode Thiol-Mediated Uptake." Data are sorted in accordance with the supporting information.</p>
Dynamic Covalent Michael Acceptors to Penetrate Cells: Thiol-Mediated Uptake with Tetrel-Centered Exchange Cascades, Assisted by Halogen-Bonding Switche
<p>Original data</p> <p>1. Synthesis and Characterization</p> <p>Compounds <strong>7</strong>, <strong>9</strong>, <strong>10</strong>, <strong>11</strong>, <strong>13</strong>, <strong>14</strong>, <strong>16</strong>, <strong>33</strong>, <strong>34</strong>, <strong>36</strong></p> <ul> <li>Lab Book Page; <sup>1</sup>H and <sup>13</sup>C NMR; IR; HRMS</li> </ul> <p>Compound <strong>10 </strong>Stability Test</p> <ul> <li>Lab Book Page</li> <li>UV-Vis Absorption Spectra of <strong>10</strong> and <strong>41</strong> in PBS</li> <li>UV- Vis Absorption Spectra of <strong>10</strong> in Buffer After 72 h</li> <li>Kinetics 10 h in PBS; and in AMPSO Buffer</li> </ul> <p>Compound <strong>22</strong></p> <ul> <li>Lab Book Page</li> </ul> <p>Compounds <strong>47</strong>, <strong>48</strong>, <strong>53</strong>, <strong>55</strong>, <strong>56</strong></p> <ul> <li>Lab Book Pages; <sup>1</sup>H and <sup>13</sup>C NMR; IR</li> </ul> <p>2. Automated High-Content High-Throughput Screening</p> <ul> <li>Lab Book Pages and Data</li> </ul> <p>2.1. Inhibitor Screening with OPS Reporter</p> <p>2.2. Cellular Uptake of MAC Reporters</p> <p>2.3. Inhibitor Screening with MAC and CTO Reporters</p> <p>3. Protein Uptake</p> <p>3.1. Preparation and Cellular Uptake of Streptavidin Complexes</p> <ul> <li>Lab Book Page and Data</li> </ul>
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