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An attempt at enzymatic preparation of dihydrocaffeic acid esters as safe food additives
No full textDihydrocaffeic acid (3-(3,4-dihydroxyphenyl)propanoic acid) resembles the dopamine molecule in its structure and consists of pyrocatechin and a three-carbon side chain with a carboxyl group. Its biological activity is well-known in the scientific literature, and it has antioxidant, anti-inflammatory, and cytoprotective properties. Moreover, the effect of dihydrocaffeic acid on inhibiting lipid peroxidation in human plasma, the protective effect on UV-irradiated keratinocytes, and reducing the level of lipids in the blood was confirmed. The aim of this scientific activity was to obtain dihydrocaffeic acid esters by biocatalysis and assess their antioxidant activity and other selected undesirable effects on living organisms and cell cultures in in vitro tests. Dihydrocaffeic acid is not currently used as a food additive. Its toxicity is unknown, and like many other phenolic compounds, it is poorly soluble in fats, which limits its use. One way to change the solubility of chemical compounds is their lipophilization, which can be understood as modifying the structure of the molecule by adding a hydrophobic alkyl substituent, the source of which is alcohol or carboxylic acid, in the esterification reaction. Lipophilization can be carried out using chemical and enzymatic methods.The planned scientific activity consisted of four stages. In the first stage, the enzymatic synthesis of dihydrocaffeic acid esters was carried out. Five esters were obtained using the following primary linear alcohols: butanol, hexanol, octanol, decanol, and dodecanol. The obtained esters were purified by column chromatography, and their structure was confirmed by spectroscopic methods (1H NMR and 13C NMR). The second stage of the work involved the assessment and comparison of the antioxidant activity of the obtained compounds and their precursor (dihydrocaffeic acid) using in vitro methods with the DPPH radical (2,2-diphenyl-1-picrylhydrazyl), with the ABTS (2,2-azinobis-(3-ethylbenzothiazoline-6-sulfonate)), a method for determining the ability to reduce iron(III) ions, CUPRAC (a method related to the reduction of the neocuproine complex with Cu(II) ions) and CBA (a method based on the bleaching of crocin). Additionally, linoleic acid autoxidation and β-carotene bleaching tests in linoleic acid emulsion will be used to assess the antioxidant activity. Selected esters characterized by high antioxidant activity in in vitro tests and good solubility in the lipid environment were used in the third stage of the research, where the impact of the added substance on the oxidative stability of the matrix, which consisted of vegetable oils: rapeseed, sunflower and soybean, were assessed using PDSC. The oils were characterized by the fatty acid profile, acid and peroxide values, and then their oxidative stability was assessed without the addition of an antioxidant, with the addition of BHT (butylated hydroxytoluene, E321) at a concentration of 0.01% or with the addition of dihydrocaffeic acid esters. Additionally, storage tests were carried out at room and elevated temperatures, where the quality parameters of the oils, along with primary and secondary oxidation products, were assessed in selected periods of time. The last stage of the planned scientific activity involved assessing the safety of the use of the obtained compounds, i.e., considering the undesirable properties of the obtained esters, which may prevent further research on aspects of the antioxidant activity in foods with increased lipid content. Acute toxicity towards plant organisms (mono- and dicotyledonous) such as Avena sativa, Lepidium sativum, and Sinapis alba was checked, where the impact of the obtained compounds on the germination and root growth of the mentioned plants was examined. The potential cytotoxicity of dihydrocaffeic acid and selected ester derivatives obtained in this research task was assessed using the MTT test, staining with fluorescein diacetate and propidium iodide (FDA/PI), and staining with crystal violet in human HaCaT keratinocyte cultures.</p
Simultaneous electrochemical detection of dopamine and tryptophan using 3D goethite–spongin composites
No full textThe dataset includes raw data of the electrochemical measurements presented in the paper. The file name corresponds to the number of graphs in the original paper.The data include electrochemical measurements 3D goethite–spongin-modified ( 3DGS) carbon paste electrode (CPE) used for of simultaneous determination of dopamine (DA) and tryptophan (TRP).Fig1A_3DGS includes raw data for Nyquist plots for 3DGS/CPE in a solution of 0.1 M KCl containing 5 mM [Fe(CN)6]3−/4−Fig1A_CPE includes raw data for Nyquist plots for CPE in a solution of 0.1 M KCl containing 5 mM [Fe(CN)6]3−/4−Fig1B includes raw data for cyclic voltammetry (CV) of CPE and 3DGS/CPE in a solution of 0.1 M KCl containing 5 mM [Fe(CN)6]3−/4−.Fig2 includes raw data for cyclic voltammetry (CV) of CPE and 3DGS/CPE in 0.1 M phosphate buffer pH 6 in absence and presence of 80 μM DA and TRPFig3A includes raw data for differential pulse voltammetry (DPV) of 3DGS/CPE recorded in 0.1 M phosphate buffer (pH of 3–8) containing 30 μM DA and TRP at a scan rate of 0.1 V·s−1Fig4A includes raw data for cyclic voltammetry (CV) of 3DGS/CPE in 0.1 M phosphate buffer pH 6 containing 100 μM DA and TRP at different scan rates (20–350 mV·s−1)Fig5A includes raw data for differential pulse voltammetry (DPV) responses of 3DGS/CPE in 0.1 M phosphate buffer pH 6 at a scan rate of 0.1 V·s−1 Fig6A includes raw data for differential pulse voltammetry (DPV) responses of 3DGS/CPE in 0.1 M phosphate buffer pH 6 at a scan rate of 0.1 V·s−1 for simultaneous addition of different concentrations of DA (4–246 μM) and TRP (2–150 μM);Fig7A includes raw data for differential pulse voltammetry (DPV) of 3DGS/CPE in 0.1 M phosphate buffer pH 6 containing 30 μM DA and TRP at a scan rate of 0.1 V·s−1 (recorded within 30 days)Fig7B includes raw data for interference test of 30 μM DA and TRP with 100 fold of NaCl, KCl, glucose, alanine, and CaCl2Fig7C includes raw data for interference test of 30 μM DA and TRP with 30 μM of ascorbic acid (AA), uric acid (UA), and melatonin (ML)Fig8A includes raw data for differential pulse voltammetry (DPV) of 3DGS/CPE in 0.1 M phosphate buffer pH 6 containing human urine sample spiked100 μM dopamine (DA) and 50 μM tryptophan (TRP)Fig8B includes raw data for differential pulse voltammetry (DPV) of 3DGS/CPE in 0.1 M phosphate buffer pH 6 containing human urine sample spiked 50 μM dopamine (DA) tryptophan (TRP)Electrochemical analysis was conducted utilizing a PalmSens 4 electrochemical analyzer, operated by PSTrace 5.8 software (PalmSens BV, Houten, The Netherlands). The experimental details are described in the linked paper.</p
Identification of potential SARS‐CoV‐2 genomic regions representing hallmarks for adaptation to different hosts
No full textThe k-mer-based pipeline, namely the Pathogen Origin Recognition Tool using Enriched K-mers (PORT-EK) identifies genomic regions enriched in the respective hosts after the comparison of multi-genomes of isolates between different host species. The enriched k-mer counts, which may serve as a potential marker, enable the classification and prediction of the likelihood of the host species. Altogether, PORT-EK showcased its feasibility for identifying viral genomic regions over-represented in respective hosts, illuminating the different intrinsic tropisms of coronavirus host adaptation.</p
Research data for manuscript: Pressure-induced self-assembly in 3-phenylpropanal: distinct clustering via π-stacking and distorted H-Bonds
No full textThis study uncovers how high pressure uniquely manipulates 3-phenyl-1-propanal’s (3P1Pal) dynamics and interactions. Dielectric analysis reveals an anomalous compressed Debye process, signaling a distinct clustering pathway. FTIR and Raman spectroscopy, with simulations, demonstrate high-pressure aggregation is governed by π-stacking and distorted H-bonds, forming larger, denser clusters than those created by cooling. Ultimately, high compression uniquely tailors dynamics and self-assembly, revealing novel assembly principles in viscous liquids.The dataset contains raw high-pressure dielectric, FTIR, and Raman data, collected for 3-phenylpropanal (3PhPal). Calorimetric measurements have also been added.</p
Zagrożenia bezpieczeństwa związane z obszarami niepodlegającymi jurysdykcji państwowej - część 2
No full textZbiór zawiera dane zebrane w ramach projektu OPUS27 nr 2024/53/B/HS5/00272 pt. Zagrożenia bezpieczeństwa związane z obszarami niepodlegającymi jurysdykcji państwowej (Security threats related to areas beyond national jurisdiction).Dane obejmują dokumenty wykorzystane w artykule A. Szpak, Antarctic Security and Adequacy of Legal Regulations, „Polar Science”, https://doi.org/10.1016/j.polar.2025.101309.</p
Numerical results for hydrogen flames stabilized by bluff bodies: flow dynamics downstream of bluff bodies with inclined upper surfaces
No full textResearch data related to the publication "LES of flow dynamics downstream of bluff bodies with inclined upper surfaces".This dataset contains numerical simulation results of non-reactive flow past cylindrical bluff bodies with different upper surface shapes: flat, concave, and convex. A fuel jet is injected at the center of the bluff body, while the oxidizer flows through an annular duct surrounding it. The primary focus of the study is on the mixing process and the influence of the bluff body surface shape on downstream flow behavior.The simulations were conducted using the Large Eddy Simulation (LES) method with two different solvers:The commercial code ANSYS FluentThe in-house high-order code SAILORThe simulation results are provided in files named Fig*.dat, where each file corresponds to a figure from the associated publication. The readme.txt file includes a sorted list of filenames linked to the respective figures. For more information about the .dat file format, please refer to the Tecplot documentation:https://www.tecplot.com/2016/09/16/tecplot-data-file-types-dat-plt-szplt/This work was supported by the National Science Center in Poland (Grant No. 2020/39/B/ST8/02802). The computations were carried out using the PL-Grid Infrastructure and the Poznan Supercomputing and Network Center. D. Thévenin would like to acknowledge the financial support of the DFG for project number 523880888.</p
Chemical etching of NiTi alloy: enhancing biocompatibility by surface nickel reduction
No full textRaw data of results obtained during preparation of manuscript entitled: "Chemical etching of NiTi alloy: enhancing biocompatibility by surface nickel reduction".Database contains:.spm files that are accessible in Gwyddion app,.png files from SEM imaging,.txt files with deep profiling and spectra form ToF-SIMS,.opju file with combained XPS results,.xrdml files for XRD analysis, accesible in WinplotR app,.tif files from optical microscope,.xlsx files with contact angle measurements (also .ods copies of respective files).AFM measurements were conducted using Bruker Dimension ICON XR working in tapping mode with silicon tips on the silicon nitride lever with nominal radii of 8 nm.SEM measurements were performed using NOVA NANO SEM 200, while deep profile analysis was done by ThermoFisher Scientific Apreo 2 equipped with Time-of-Flight Secondary-ion mass spectrometry (ToF-SIMS).XPS analyses were carried out in a PHI VersaProbeII scanning XPS system (Al Kα 1486.6 eV).GIXRD was applied using an incident angle of 1° with Panalytical Empyrean x-ray diffractometer with a Co lamp (Kα = 1.7902). Samples were scanned with a 0.02° step in the range of 10° to 80° at room temperature.Contact angle and surface energy values were determined using Kruss DSA10Mk2, KRÜSS GmbH that worked in the sessile drop mode. Calculations of SFE by Owens-Wendt model.</p
Sonochemical synthesis of cobalt-doped barium titanate nanoparticles for visible-light applications: catalytic and antimicrobial properties
No full textCobalt-doped barium titanate (Co-doped BaTiO₃, Co-BTO) nanoparticles with promising electronic characteristics are synthesized via a sonochemical method. Microstructural analysis by TEM, XRD, and Raman spectroscopy demonstrates uniform quasi-spherical particles (20–30 nm) and a tetragonal crystal phase. Co-doping leads to a transition from a purely tetragonal lattice to a mixed tetragonal/pseudo-cubic structure. XPS analysis reveals that the substitution of Co²⁺ into the BaTiO₃ (BTO) perovskite lattice alters Ti and O oxidation states and increases oxygen-vacancy concentration. Optical characterization by UV–Vis DRS and PL measurements shows that Co-doping narrows the band gap from 3.29 to 2.69 eV at 4 mol % Co and suppresses electron-hole recombination by over 69 %. First-principles calculations reveal that cobalt incorporation into the BTO lattice creates new states below the conduction band, reducing the band gap to ≈ 2.2 eV and extending light absorption into the visible region. Photocatalytic tests demonstrate a 2.4-fold increase in the methylene blue degradation rate constant for 4 mol % Co-BTO compared to undoped BTO. Co-BTO achieves > 50 %, > 85 %, and > 96 % inactivation of Escherichia coli, Staphylococcus aureus, and MS2 bacteriophage under light irradiation, respectively. Sonochemical synthesis of Co-BTO nanoparticles demonstrates their potential as perovskite-based visible-light photocatalysts.</p
Agomelatine release from suspension gel-coated cone microneedle systems
No full textRaw data from release studies of agomelatine (AGM) from microneedle systemsMicroneedle system specifications:3D printing method: Digital Light Processing (DLP);microneedle shape: Conecoating-gel type: suspension gelDrug release studies: The permeation of agomelatine (AGM) was evaluated using Franz Diffusion Cells (Teledyne Hanson 376 Research, USA) without using any membrane.Quantification of AGM: The amount of AGM permeated was analyzed using High-Performance Liquid Chromatography (HPLC) (Shimadzu Nexera-I LC-2040C, Japan) with LabSolution Lite software.Chromatographic Conditions:Column: Reversed-phase C18 (HyperClone BDS C18, 5 µm, 4.6 × 250 mm, Phenomenex, Torrance, CA, USA)Column Temperature: 30.0 ± 0.2°CMobile Phase: Acetonitrile and 0.05 M potassium dihydrogen phosphate solution (pH = 2.9, adjusted with 85% orthophosphoric acid) in a 35:65 ratioMode: IsocraticFlow Rate: 1.0 mL/minDetection Wavelength: 230 nmThe set contains data in LCD/ LCB format, created using the LabSolutions software (HPLC, Nexera LC 2040C). Data file (.lcd) contains all analysis results and acquisition information from the following files. Data in .txt format can be read without the need for LabSolutions software.</p
Badanie własności optycznych nowoopracowanych nanomateriałów bazujących na heterozłączu SnO2/SeO2
No full textCelem badań była analiza zależności łączących strukturę i morfologię nowoopracowanych nanostruktur bazujących na heterozłączu SnO2/SeO2 z ich własnościami optycznymi. Nanostruktury heterozłączowe wytworzono dwuetapowo. W pierwszej kolejności metodą elektroprzędzenia z roztworu przygotowano nanowłókniste maty PVP/SnCl4/SeCl4. Maty umieszczono w piecu i poddano kalcynacji w temperaturze 500 lub 600°C, kolejno scharakteryzowano je pod kątem morfologii, struktury, składu chemicznego i własności optycznych.Zbiór danych zawiera następujące pliki:SEM_PVP_01 oraz SEM_PVP_02 - 2 obrazy SEM morfologii nanowłókien PVP/SnCl4/SeCl4SEM_SnO2_SeO2_500_01, SEM_SnO2_SeO2_500_02, SEM_SnO2_SeO2_500_03 - 3 obrazy SEM morfologii nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500°CSEM_SnO2_SeO2_600_01, SEM_SnO2_SeO2_600_02 - 2 obrazy SEM morfologii nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 600°CEDS_SnO2_SeO2_500 - analiza składu chemicznego metodą EDS nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500°CEDS_SnO2_SeO2_600 - analiza składu chemicznego metodą EDS nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 600°CHistogram_PVP - histogram pięćdziesięciokrotnego pomiaru średnicy losowo wybranych nanowłókien PVP/SnCl4/SeCl4Histogram_500 - histogram pięćdziesięciokrotnego pomiaru średnicy losowo wybranych nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500°C Histogram_600 - histogram pięćdziesięciokrotnego pomiaru średnicy losowo wybranych nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500°CTGA_PVP - wykres analizy termograwimetrycznej TGA nanowłókien PVP/SnCl4/SeCl4TEM_SnO2_SeO2_500_BF_02, TEM_SnO2_SeO2_500_DF_01, TEM_SnO2_SeO2_500_DF_02, TEM_SnO2_SeO2_500_BF_01 - 4 obrazy TEM morfologii nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500°CTEM_SnO2_SeO2_600_BF_01, TEM_SnO2_SeO2_600_DF_01 - 2 obrazy TEM morfologii nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 600°CUV-VIS_ABS_SnO2_SeO2_500_600 - widmo UV-Vis nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500 i 600°CUV-VIS_Eg_SnO2_SeO2_500 - wykres Tauca przedstawiający wyznaczanie szerokości przerwy energetycznej Eg nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500°CUV-VIS_Eg_SnO2_SeO2_600 - wykres Tauca przedstawiający wyznaczanie szerokości przerwy energetycznej Eg nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 600°C XPS_SURVEY_SnO2_SeO2_500, XPS_Sn_3d_SnO2_SeO2_500, XPS_O_1s_SnO2_SeO2_500, XPS_Se_3d_SnO2_SeO2_500 - 4 widma XPS składu chemicznego powierzchni nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500°C metodą XPSXPS_SURVEY_SnO2_SeO2_600, XPS_Sn_3d_SnO2_SeO2_600, XPS_O_1s_SnO2_SeO2_600, XPS_Se_3d_SnO2_SeO2_600 - 4 widma XPS składu chemicznego powierzchni nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 600°C metodą XPS XRD_SnO2_SeO2_500_600 - wykres przedstawiający dyfraktogramy rentgenowskie XRD nanowłókien SnO2/SeO2 po kalcynacji w temperaturze 500 i 600°CDane stanowią dobrą bazę do analizy własności fizykochemicznych nanostruktur bazujących na wieloskładnikowych heterozłączach półprzewodnikowych.</p
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