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Search results for: AMINY BIOGENNE
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Syntheses of N-Substituted Thymine Thioacetamides. A Novel Approach to Site Selective Acylation of Diaminoalkanes
PublicationA new series of N-substituted thiocarbamoyl derivs. contg. histamine, tryptamine, and other moieties having at least one amino group attached to an aliph. chain has been synthesized from (1-thyminyl)thioacetamide in good isolated yields (69-86%). N-[2-(4-Imidazolyl)ethyl](1-thyminyl)thioacetamide was hydrolyzed to its amide on prolonged heating in water. Ammonium sulfide (20-22% soln. in water) has found interesting new applications...
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A correlation between electron-hole pair radii and magnetomodulation of exciplex fluorescence in electron donor-electron acceptor organic systems
PublicationElectric field dependencies of electromodulated photoluminescence and magnitudes of the magnetic-field effect on photoluminescence havebeen measured in vacuum-evaporated films of m-MTDATA [4,4',4"-tris(N-(3-methylphenyl)-N-phenylamino)triphenylamine]:bathophe-nanthroline, m-MTDATA:BCP (bathocuproine), as well as 4,4',4"-tris[2-naphthyl(phenyl)amino]triphenylamine:BCP. The Sano-Tachiya-Noolandi-Hong extension of standard Onsager...
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9-(Trichloroacetylimino)acridine monohydrate
PublicationThe title compound, alternatively called N-acridin-9(10H)-ylidene-2,2,2-trichloroacetamide monohydrate, C15H9Cl3N2O·H2O, crystallizes in space group P21/c with Z = 4. The acridine moieties are arranged in layers, tilted at an angle of 15.20 (4)° relative to the ac plane, while adjacent molecules pack in a head-to-tail manner. Acridine and water molecules form columns along the b axis held in place by a network of hydrogen...
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Identification and characterization of single-stranded DNA-binding protein from the facultative psychrophilic bacteria Pseudoalteromonas haloplanktis
PublicationSingle-stranded DNA-binding protein (SSB) plays an important role in DNA metabolism such as DNAreplication, repair, and recombination, and is essential for cell survival. This study reports on the ssb-likegene cloning, gene expression and characterization of a single-stranded DNA-binding protein of Pseudoal-teromonas haloplanktis (PhaSSB) and is the first report of such a protein from psychrophilic microorganism.PhaSSB possesses...
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Effect of Surface Treatment of Halloysite Nanotubes (HNTs) on the Kinetics of Epoxy Resin Cure with Amines
PublicationThe epoxy/clay nanocomposites have been extensively considered over years because of their low cost and excellent performance. Halloysite nanotubes (HNTs) are unique 1D natural nanofillers with a hollow tubular shape and high aspect ratio. To tackle poor dispersion of the pristine halloysite (P-HNT) in the epoxy matrix, alkali surface-treated HNT (A-HNT) and epoxy silane functionalized HNT (F-HNT) were developed and cured with...
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Efficient Method for the Concentration Determination of Fmoc Groups Incorporated in the Core-Shell Materials by Fmoc–Glycine
PublicationIn this paper, we described the synthesis procedure of TiO2@SiO2 core-shell modified with 3-(aminopropyl)trimethoxysilane (APTMS). The chemical attachment of Fmoc–glycine (Fmoc–Gly–OH) at the surface of the core-shell structure was performed to determine the amount of active amino groups on the basis of the amount of Fmoc group calculation. We characterized nanostructures using various methods: transmission electron microscope...
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Komunikacja marketingowa a wybrane narzędzia marketingu mobilnego
PublicationObecnie technologie mobilne mają znaczący wpływ na sposób życia i sposób prowadzenia biznesu. Bluetooth, SMS i QR code stają się istotnymi narzędziami komunikacji marketingowej, działając jako łącznik pomiędzy światem tradycyjnym, sieciami telefonii komórkowej oraz Internetem. Przedsiębiorstwa, organizacje non profit, jednostki administracji rządowej lub też gminy mogą wykorzystać kreatywny potencjał korzystając z tych instrumentów...
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Subwencjonowanie jednostek samorządu gminnego w województwie pomorskim w latach 2004-2006
PublicationArtykuł poświęcony jest subwencji ogólnej stanowiącej jedno z trzech obligatoryjnych źródeł dochodów jednostek samorządu terytorialnego. Ze względu na występujące różnice, zasady subwencjonowania przedstawiono w odniesieniu do gmin. Część teoretyczna omawia istotę i funkcje subwencji ogólnej oraz sposoby wyliczania poszczególnych składowych, czyli części i kwot. Część badawcza analizuje wielkość subwencji z podziałem na typy gmin...
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Optical activity and electro-optic effect of l-arginine doped KDP single crystals
PublicationWe have used the modified polarimetric methods to study optical activity (OA) in the potassium dihydrogenphosphate (KDP) crystals doped with 0.7, 1.4 and 3.8 wt% L-arginine (L-arg) amino acid. Crystals were grown by the temperature reduction method. Small changes of the absolute eigen waves ellipticity and OA values in doped crystals were noted. We have experimentally determined the signs of OA in the [1 00] and [01 0] directions...
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New potent STS inhibitors based on fluorinated 4-(1-phenyl-1H-[1,2,3]triazol-4-yl)-phenyl sulfamates
PublicationA series of fluorinated analogs based on the frameworks of 4-(1- phenyl-1H-[1,2,3]triazol-4-yl)-phenyl sulfamates have been synthesized as steroid sulfatase (STS) inhibitors. The design of chemical structures of new potential STS inhibitors was supported by molecular docking techniques to identify potential interactions between inhibitors and amino acid residues located in the STS active site. The STS inhibitory potency was evaluated...
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Ion recognition properties of new pyridine-2,6-dicarboxamide bearing propeller-like pendant residues: multi-spectroscopic approach
PublicationThe synthesis and ion binding properties of new amide derived from propeller-like tris(2-pyridyl)amine and 2,6-pyridinedicarboxylic acid chloride were described. Amide binds divalent metal cations: copper(II), nickel(II), zinc(II), and lead(II) in acetonitrile. In acetonitrile:water mixture (9:1 v/v) amide interacts only with copper(II) and nickel(II) cations forming complexes of 1:1 stoichiometry. It was found that the introduction...
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Seasonal changes of the concentrations of mineral forms of nitrogen and phosphorus in watercourses in the agricultural catchment area (Bay of Puck, Baltic Sea, Poland)
PublicationThe Baltic Region countries are obliged to meet the stringent limits of N and P discharge set by HELCOM for 2021. Area sources of pollution, including agriculture, are considered the main contributors of biogenic compounds. The Bay of Puck as an inner part of the Baltic Sea is particularly sensitive to eutrophication caused by nutrient in flow from agricultural lands. Rivers and streams inflowing to the Bay of Puck transport nitrogen...
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Nanoparticles and nanofiltration for wastewater treatment: From polluted to fresh water
PublicationWater pollution poses significant threats to both ecosystems and human health. Mitigating this issue requires effective treatment of domestic wastewater to convert waste into bio-fertilizers and gas. Neglecting liquid waste treatment carries severe consequences for health and the environment. This review focuses on intelligent technologies for water and wastewater treatment, targeting waterborne diseases. It covers pollution prevention...
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APPLICATION OF STATISTICAL FEATURES AND MULTILAYER NEURAL NETWORK TO AUTOMATIC DIAGNOSIS OF ARRHYTHMIA BY ECG SIGNALS
PublicationAbnormal electrical activity of heart can produce a cardiac arrhythmia. The electrocardiogram (ECG) is a non-invasive technique which is used as a diagnostic tool for cardiac diseases. Non-stationarity and irregu- larity of heartbeat signal imposes many difficulties to clinicians (e.g., in the case of myocardial infarction arrhythmia). Fortunately, signal processing algorithms can expose hidden information within ECG signal contaminated...
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Dynamic Behavior of Aluminum Alloy Aw 5005 Undergoing Interfacial Friction and Specimen Configuration in Split Hopkinson Pressure Bar System at High Strain Rates and Temperatures
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Synergistic effects of low-/medium-vacuum carbonization on physico-chemical properties and stability characteristics of biochars
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Antifungal dipeptides incorporating an inhibitor of homoserine dehydrogenase
PublicationThe antifungal activity of 5‐hydroxy‐4‐oxo‐L‐norvaline (HONV), exhibited under conditions mimicking human serum, may be improved upon incorporation of this amino acid into a dipeptide structure. Several HONV‐containing dipeptides inhibited growth of human pathogenic yeasts of the Candida genus in the RPMI‐1640 medium, with minimal inhibitory concentration values in the 32 to 64 μg mL−1 range. This activity was not affected by multidrug...
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Capillary Electrophoresis in Determination of Low Molecular Mass Organic Acids
PublicationThis paper presents overviews the capabilities of capillary electrophoretic techniques to determine low molecular mass organic acids in a variety of aqueous, gas and solid samples. It mainly focuses on short - chain carboxylic acids containing one or more carboxylic groups and possibly some other functional groups (hydroxyl, keto-, amino- etc.). Finally the procedures applied to the determine the acids in different matrices are...
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Ośrodki wzrostu na obszarach peryferyjnych regionów. W poszukiwaniu kapitału terytorialnego
PublicationPrzedmiotem badań były gminy miejskie i miejsko-wiejskie na obszarach peryferyjnych województw, czyli poza obszarami funkcjonalnymi miast wojewódzkich i aglomeracji śląskich. Cele badań było: (1) rozpoznanie najbardziej rozwiniętych gospodarczo gmin na badanym obszarze; (2) rozpoznanie, w jaki sposób czynniki rozwojowe i ich kombinacje, które mogą tworzyć kapitał terytorialny, są postrzegane i wykorzystywane w strategiach miejskich....
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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Comparative review of piezoelectric biomaterials approach for bone tissue engineering
PublicationBone as a minerals’ reservoir and rigid tissue of the body generating red and white blood cells supports various organs. Although the self-regeneration property of bone, it cannot regenerate spontaneously in severe damages and still remains as a challenging issue. Tissue engineering offers several techniques for regenerating damaged bones, where various biomaterials are examined to fabricate scaffolds for bone repair. Piezoelectric...
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Desensitization of glucosamine-6-phosphate synthase to inhibition by UDP-GlcNAc
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase, known also as L-Glutamine: D-fructose-6-phosphate amidotransferase, catalyzes the first committed step in the pathway leading to the ultimate formation of UDP-GlcNAc. The final product of this pathway is an activated precursor of numerous macromolecules containing amino sugars, including chitin and mannproteins in fungi, peptidoglycan and lipopolysaccharides in bacteria, and glycoproteins...
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Characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea psychrophila, Flavobacterium psychrophilum, Psychrobacter arcticus, Psychrobacter cryohalolentis, Psychromonas ingrahamii, Psychroflexus torquis, and Photobacterium profundum
PublicationBackground: Single-stranded DNA-binding proteins (SSBs) play essential roles in DNA replication, recombination and repair in Bacteria, Archaea and Eukarya. In recent years, there has been an increasing interest in SSBs, since they find numerous applications in diverse molecular biology and analytical methods. Results: We report the characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea...
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Structural studies of a cold-adapted dimeric Beta-D-galactosidase from Paracoccus sp. 32d
PublicationThe crystal structure of a novel dimeric [beta]-D-galactosidase from Paracoccus sp. 32d (Par[beta]DG) was solved in space group P212121 at a resolution of 2.4 Å by molecular replacement with multiple models using the BALBES software. This enzyme belongs to glycoside hydrolase family 2 (GH2), similar to the tetrameric and hexameric [beta]-D-galactosidases from Escherichia coli and Arthrobacter sp. C2-2, respectively. It is the second...
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Glucosamine-6-phosphate synthase with an oligoHis insert
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase known also as L-Glutamine: D-fructose-6-phosphate aminotransferase (EC 2.6.1.16), catalyzes the first committed step in the amino sugar biosynthetic pathway in prokaryotic and eukaryotic organisms. The final product of this pathway is an activated precursor of numerous macromolecules containing amino sugars, including chitin and mannproteins in fungi, peptydoglican and lipopolysaccharides...
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Porównanie efektywności biologicznego usuwania związków biogennych w procesach MUCT i A2/O na przykładzie oczyszczalni w Gdańsku
PublicationThis paper presents a comparison of the efficiency of nutrient removal in two different technological systems functioning in WWTP in Gdansk. The upgrade was necessary in order to adjust the parameters of wastewater treatment to more stringent requirements for Total Nitrogen removal (Total Nitrogen concentration < 10 mg/L). Since 2012 the biological treatment line has operated based on modified A2/O process instead of MUCT process....
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Ribes nigrum L. Extract-Mediated Green Synthesis and Antibacterial Action Mechanisms of Silver Nanoparticles
PublicationSilver nanoparticles (Ag NPs) represent one of the most widely employed metal-based engineered nanomaterials with a broad range of applications in different areas of science. Plant extracts (PEs) serve as green reducing and coating agents and can be exploited for the generation of Ag NPs. In this study, the phytochemical composition of ethanolic extract of black currant (Ribes nigrum) leaves was determined. The main components...
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Origin and fate of nanoparticles in marine water – Preliminary results
PublicationThe number, morphology and elemental composition of nanoparticles (<100 nm) in marine water was investigated using Variable Pressure Scanning Electron Microscopy (VP-SEM) and Energy-dispersive X-ray spectroscopy (EDS). Preliminary research conducted in the Baltic Sea showed that the number of nanoparticles in seawater varied from undetectable to 380 (x102) cm-3. Wind mixing and density barriers (thermocline) had a significant impact...
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Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study
PublicationThe reactions between o-vanillin and three isomeric aminopyridines lead to imines of diverse spatial conformation and reactivity. The direct products of these simple reactions carried out in methanol are either imine compounds formed in the reactions of 2- amino- and 3-aminopyridine with o-vanillin or the α-aminoether formed in the reaction of o-vanillin with 4-aminopyridine. The Schiff-type derivative of 4-aminopyridine and o-vanillin,...
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AMCA to TAMRA long range resonance energy transfer on a flexible peptide
PublicationFörster resonance energy transfer between 7-amino-4-methyl-3-coumarinylacetic acid, (AMCA, donor) and 5- carboxytetramethylrhodamine, (TAMRA, acceptor) bound to Lys(AMCA)-Gly-Pro-Arg-Ser-Leu-Ser-Gly-Lys (TAMRA)-NH2 peptide is demonstrated by various spectroscopic techniques in glycerol at room temperature. In particular, nonexponential character of fluorescence intensity decay evidences the distance distribution between the donor...
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Parki tematyczne w rozwoju lokalnym miasteczek i wsi
PublicationObecnie niemal każde polskie miasto i wieś ma na celu znalezienie dobrego pomysłu na swój rozwój społeczno-gospodarczy. Najczęściej jest nim założenie parku tematycznego. Dobrze się dzieje, gdy takie przedsięwzięcie wspiera lokalne tradycje, zwyczaje i walory kulturowe miasta czy wsi; gdy promowane są miejscowe produkty i żywność. Niestety, nie zawsze tak jest. Niektóre miasta i gminy chętniej przyjmują zupełnie inną politykę...
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Humanizacja osiedli poprzez rehabilitację zielonych przestrzeni międzyblokowych – wybrane zagadnienia
PublicationPodjęcie działań na rzecz humanizacji zabudowy blokowej to naglący problem miast w Polsce. Jednym z problemów blokowisk jest brak zagospodarowania przestrzeni międzyblokowej, gdzie brakuje funkcji społecznych i zieleni. Tymczasem kontakt z naturą ma dobroczynny wpływ na zdrowie człowieka co udowodniły badania nad terapeutycznym oddziaływaniem krajobrazu. Zbadane, terapeutyczne właściwości krajobrazu mogą stanowić cenną wskazówkę...
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Cobalt(II) tri-tert-butoxysilanethiolates with bidentate spacer ligands
PublicationOtrzymano szereg nowych tri-tert-butoksysilanotiolanów Co(II) z dwudonorowymi N,N'-ligandami takimi jak pirazyna, chinoksalina i 4,4'-bipy. W przypadku pirazyny i chinoksaliny otrzymane kompleksy są bimetaliczne, w których atomy metali połączone są odpowiednią aminą. Użyty do syntezy 4,4'-bipy pozwolił na otrzymanie dwóch odmian polimorficznych kompleksu {[Co{SSi(tBuO)3}2]2(μ-4,4'bipy)}, a także polimeru koordynacyjnego o wzorze...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublicationThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Partycypacja obywatelska młodzieży z perspektywy polskich i litewskich instytucji na przykładzie projektu South Baltic Youth Core Group Network
PublicationCelem artykułu było ukazanie partycypacji obywatelskiej młodzieży w opinii pracowników instytucji działających na terenie 5 polskich gmin: Dzierzgoń, Elbląg, Gdynia, Iława i Nowe Miasto Lubawskie i litewskiej gminy Teslai. W ramach projektu SB YCGN przeprowadzono badanie metodą sondażu diagnostycznego z wykorzystaniem techniki ankiety internetowej na 118 respondentach z 53 polskich instytucji i 47 respondentach z 10 litewskich...
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Protein thermal stabilization in aqueous solutions of osmolytes
PublicationProteins’ thermal stabilization is a significant problem in various biomedical, biotechnological, and technological applications. We investigated thermal stability of hen egg white lysozyme in aqueous solutions of the following stabilizing osmolytes: Glycine (GLY), N-methylglycine (NMG), N,N-dimethylglycine (DMG), N,N,N-trimethylglycine (TMG), and trimethyl-N-oxide (TMAO). Results of CD-UV spectroscopic investigation were compared...
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Polarimetric studies of L-arginine-doped potassium dihydrogen phosphate single crystals
PublicationConoscopic interference patterns, channelled spectra and polarimetric techniques have been used for the characterization of pure and doped (with L-arginine amino acid) potassium dihydrogen phosphate (KDP) single crystals. Experimental polarimetric data have been obtained for the frequently used wavelength of 633 nm and for two close wavelengths of 532 and 543 nm in a high-accuracy dual-wavelength polarimeter. The measurement of...
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Theoretical and computational analysis of nonlinear fractional integro-differential equations via collocation method
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Theoretical examination of the fracture behavior of BC3 polycrystalline nanosheets: Effect of crack size and temperature
Publication2D carbon graphene nanostructures are elements of advanced materials and systems. This theoretical survey provides explanation to the mechanical and fracture behavior of mono- and polycrystalline BC3 nanosheets (denoted as MC- and PCBC3NS, respectively) as a function of temperature and the type of crack defects. The mechanical performance of PCBC3NS at elevated temperatures was monitored varying the number of grain boundaries (the...
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How Chain Transfer Leads to a Uniform Polymer Particle Morphology and Prevents Reactor Fouling
PublicationABSTRACT: The effect of adding diethyl zinc as a chain transfer agent during the polymerization of propylene in heptane performed at 80 °C was studied. Although it was expected that the chain transfer would stop after precipitation of the polymer, the polymer molecular weight continued to increase throughout the whole of the polymerization. The presence of diethyl zinc had an additional effect that the polymerizations were devoid...
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ANALYSIS OF THE IMPACT OF THE PLANNED SEWAGE DISCHARGE FROM THE ‘NORTH’ POWER PLANT ON THE VISTULA WATER QUALITY
PublicationThe paper presents results of analysis of the industrial sewage discharge impact from the ‘North’ Power Plant on the Vistula water quality around 45+330 of the river kilometer. For the analysis, the two-dimensional models of flow, impurities and temperature transport were used. Hydrological conditions of the analyzed section of the river, characteristic flows and bathymetry of the riverbed in the first instance were defined....
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In Silico Safety Assessment of Bacillus Isolated from Polish Bee Pollen and Bee Bread as Novel Probiotic Candidates
PublicationBacillus species isolated from Polish bee pollen (BP) and bee bread (BB) were characterized for in silico probiotic and safety attributes. A probiogenomics approach was used, and in-depth genomic analysis was performed using a wide array of bioinformatics tools to investigate the presence of virulence and antibiotic resistance properties, mobile genetic elements, and secondary metabolites. Functional annotation and Carbohydrate-Active...
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Identyfikacja osób na podstawie cech twarzyz zastosowaniem logiki rozmytej
PublicationIstnieje wiele metod identyfikacji twarzyna podstawie zdjęcia, które pomimo swoich licznych zaletcharakteryzują się tym, że prawidłowa identyfikacja zależy odpodobnego w stosunku do zdjęcia znajdującego się w baziedanych oświetlenia, pozy czy miny identyfikowanej osoby.W artykule przedstawiono sposób na usuniecie ograniczeńistniejącego programu identyfikacyjnego Mug-Match Phantomas.Scharakteryzowano również założenia do metodypozwalającej...
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Isolation of the GFA1 gene encoding glucosamine-6-phosphate synthase of Sporothrix schenckii and its expression in Saccharomyces cerevisiae
PublicationGlucosamine-6-phosphate synthase (GlcN-6-P synthase) is an essential enzyme involved in cell wall biogenesis that has been proposed as a strategic target for antifungal chemotherapy. Here we describe the cloning and functional characterization of Sporothrix schenckii GFA1 gene which was isolated from a genomic library of the fungus. The gene encodes a predicted protein of 708 amino acids that is homologous to GlcN-6-P synthases...
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Solubilization of keratins and functional properties of their isolates and hydrolysates
PublicationThe keratinous wastes of the textile industry and poultry slaughterhouses may be used as sources of soluble keratins or hydrolysates. This review presents methods for processing raw keratin-based materials into bioproducts with functional and bioactive properties suitable for biomedical, cosmetic, food, and agricultural applications. Soluble keratin can be obtained by thermal treatment in some organic solvents, reduction, or oxidation...
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99mTc-Galacto-RGD2: A Novel 99mTc-Labeled Cyclic RGD Peptide Dimer Useful for Tumor Imaging
PublicationThis study sought to evaluate [99mTc(HYNIC-Galacto-RGD2)-(tricine)(TPPTS)] (99mTc-Galacto-RGD2: HYNIC = 6-hydrazinonicotinyl; Galacto-RGD2 = Glu[cyclo[Arg-Gly-Asp-D-Phe-Lys(SAA-PEG2-(1,2,3-triazole)-1-yl-4-ethylamide)]]2 (SAA = 7-amino-L-glycero-L-galacto-2,6-anhydro-7-eoxyheptanamide, and PEG2 = 3,6-dioxaoctanoic acid); and TPPTS = trisodium triphenylphosphine-3,3',3''-trisulfonate) as a new radiotracer for tumor imaging. Galacto-RGD2...
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Interaction of the conserved region 4.2 of sigma(E) with the RseA anti-sigma factor
PublicationEo-E RNA polymerase transcribes a regulon of folding factors for the bacterial envelope and is induced by physical and chemical stresses. The RseA anti-sigma factor inhibits the activity of Esigma(E) RNA, polymerase. It is shown here that the N-terminal portion of sigma(E), residues 1-153, binds core RNA polymerase. RseA interacts with residues 154-191 of sigma(E), a site that is homologous to region 4, the sigma factor binding...
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Inhibitors of glucosamine-6-phosphate synthase as potential antimicrobials or antidiabetics – synthesis and properties
PublicationGlucosamine-6-phosphate synthase (GlcN-6-P synthase) is known as a promising target for antimicrobial agents and antidiabetics. Several compounds of natural or synthetic origin have been identified as inhibitors of this enzyme. This set comprises highly selective L-glutamine, amino sugar phosphate or transition state intermediate cis-enolamine analogues. Relatively low antimicrobial activity of these inhibitors, poorly penetrating...
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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
PublicationWith the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature...