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Wyniki wyszukiwania dla: TBSA
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublikacjaPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublikacjaPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Technical foundations for noninvasive assessment of changes in the width of the subarachnoid space with near-infrared transillumination-backscattering sounding (NIR-TBSS)
PublikacjaPraca opisuje metodę transiluminacji w bliskiej podczerwieni umożliwiającą nieinwazyjne monitorowanie zmian szerokości przestrzeni podpajęczynówkowej oraz amplitudy tętnienia naczyń powierzchniowych mózgu.
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Computer Supported Analysis of the Human Body Surface Area
PublikacjaRecent scientific studies show the growing importance of the coefficients: BSA and TBSA, as an alternative to the widely used BMI. The relevant indicators are widely used in medicine, including such areas as: the treatment of burns, chemotherapy, dermatology and toxicology; as benchmarks when calculating doses of drugs and fluids. The particular problems concerning this subject are: the change of the reference parameter value which...
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Aplikacja wspomagająca procesy obliczania powierzchni ciała człowieka
PublikacjaW materiale przedstawiono strukturę opracowanego i wykonanego systemu komputerowego - BSA Analysis Tool, wspomagającego obliczenia wybranych parametrów organizmu człowieka: BSA, TBSA i BMI. Poza opisem systemu, wskazano na utylitarny charakter przedstawionych rozwiązań, szczególnie w ośrodkach medycznych - jako narzędzie wspomagające procesy leczenia oparzeń i chemioterapii oraz w ośrodkach naukowo-dydaktycznych - jako narzędzie...
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Internetowy Przegląd Prawniczy TBSP UJ
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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A Conception of Pairwise Comparisons Model for Selection of Appropriate Body Surface Area Calculation Formula
PublikacjaBody surface area (BSA) may be computed using a variety of formulas, but the computed BSA differs from real BSA values for particular subjects. This is presented in the paper by computing BSA values for selected subject and comparing them to the real BSA value obtained with the use of a 3D body scanner. The results show inequalities in the relevant BSA computing formulas. Hence, there is a need to determine a method that will allow...
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Assessment of River Water Quality and Pollution Status Using Physicochemical and Biometrics, Awetu River, Ethiopia
PublikacjaThe surface water is contaminated by a variety of synthetic organic and inorganic compounds, chemicals, and nutrients; due to this reason, the quality of the water resources of Ethiopia is declining at an alarming rate, resulting in severe environmental degradation. The main objective of the study was to recognize the pollution status river for the study area by physicochemical parameters and the extent of microbial environmental...
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RS-REMD Protein-GAG Interaction Dataset in CHARMM36m
Dane BadawczeThe dataset includes input files, simulation parameters, and analysis scripts used in Repulsive Scaling Replica Exchange Molecular Dynamics (RS-REMD) simulations to study protein–glycosaminoglycan (GAG) interactions. In this study, the RS-REMD method was applied for molecular docking of GAGs and carbohydrates to selected protein targets. Molecular Mechanics...
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Partial characterization of white cabbages (Brassica oleracea var. capitata f. alba) from different regions by glucosinolates, bioactive compounds, total antioxidant activities and proteins
PublikacjaW pracy przedstawiono wyniki oznaczeń glukozynolanów (GLS), aktywności przeciwutleniającej (TRSA) oraz białek w próbkach białej kapusty pochodzącej z różnych rejonów geograficznych Europy. Glukobrassycyna i sinigryna były dominującymi GLS we wszystkich próbkach kapusty. Całkowita zawartość GLS mieściła się w zakresie od 3,3-7,7 µmol/g sm. Aktywność przeciwulteniająca próbek kapusty została oszacowana za pomocą testów ABTS,...
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Evaluation of Body Surface Area Formulae Based on 3D Body Scans
PublikacjaHuman body surface area (BSA) is an established parameter for the calculation of chemotherapy drugs dosage, treatment of chronic hepatitis B, treatment of burns or for establishing a dosing regimen for antimicrobials. Although being a critical parameter, usage of modern 3D scanners, which would measure the exact BSA value, is often impossible in time-sensitive operations or for patients unable to withstand the scanning process....
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublikacjaInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Body surface area formulae: an alarming ambiguity
PublikacjaBody surface area (BSA) plays a key role in several medical fields, including cancer chemotherapy, transplantology, burn treatment and toxicology. BSA is often a major factor in the determination of the course of treatment and drug dosage. A series of formulae to simplify the process have been developed. Because easy-to-identify, yet general, body coefficient results of those formulae vary considerably, the question arises as to...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Computing methods for fast and precise body surface area estimation of selected body parts
PublikacjaCurrently used body surface area (BSA) formulas give satisfactory results only for individuals with typical physique, while for elderly, obese or anorectic people accurate results cannot be expected. Particularly noteworthy are the results for individuals with severe obesity (body-mass index greater than 35 kg/m2), for which BSA estimation errors reached 80%. The main goal of our study is the development of precise BSA models for...
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Analiza dokładności formuł do wyznaczania powierzchni ciała człowieka
PublikacjaPowierzchnia ciała człowieka (body surface area, BSA) jest wskaźnikiem o szerokim spektrum zastosowań w lecznictwie medycznym (m.in. w chemioterapii, transplantologii oraz toksykologii). Każdy z istniejących wzorów do wyznaczania wartości BSA charakteryzuje się pewnym (lepszym bądź gorszym) współczynnikiem zgodności pomiędzy wartością obliczoną, a wartością dokładną – uzyskaną na podstawie pomiaru skanerem 3D. Współczynnik ten...
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The effect of sulphonamides on activated sludge dehydrogenase activity
PublikacjaBadano wpływ wybranych sulfonamidów (sulfanilamidu SA, sulfacetamidu SCM oraz p-toluenosulfonamidu p-TSA) na aktywność dehydrogenz osadu czynnego w zakresie stężeń od 10 do 100 mg/l. Aktywność dehydrogenaz badano przy pomocy testu TTC. Stwierdzono, że wszystkie badane związki mają wyraźny wpływ na obniżenie aktywności dehydrogenaz osadu czynnego. Aktywność ta była najmocniej inhibitowana przez p-TSA.
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Application of 3D Whole Body Scanning in Research on Human Body Surface Area
PublikacjaHuman body surface area (BSA) is one of the major parameters used in several medical fields. Its heterogeneity caused by individual human characteristics sustains a many-decades-long research on the matter. Today’s technology allows to create exact body models in mere seconds. However, an extensive research that includes scanning people with major disfigurements or people suffering from diseases, which often prevent their mobility,...
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Thermodynamic, Anticoagulant, and Antiproliferative Properties of Thrombin Binding Aptamer Containing Novel UNA Derivative
PublikacjaThrombin is a serine protease that plays a crucial role in hemostasis, fibrinolysis, cell proliferation, and migration. Thrombin binding aptamer (TBA) is able to inhibit the activity of thrombin molecule via binding to its exosite I. This 15-nt DNA oligonucleotide forms an intramolecular, antiparallel G-quadruplex structure with a chair-like conformation. In this paper, we report on our investigations on the influence of certain...
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Linear antenna microwave chemical vapour deposition of diamond films on long-period fiber gratings for bio-sensing applications
PublikacjaThe growth processes of nanocrystalline diamond (NCD) thin films on fused silica optical fibers with UV-induced long-period gratings (LPGs) were investigated with regard to biosensing applications. The films were deposited using a linear antenna microwave plasma enhanced chemical vapor deposition system, which allows for the growth of diamond at temperatures below 350°C. The films exhibited a high refractive index n = 2.32, as...
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An improvement of body surface area formulas using the 3D scanning technique
PublikacjaObjectives: Body surface area (BSA) is one of the major parameters used in several medical fields. However, there are concerns raised about its usefulness, mostly due to the ambiguity of its estimation. Material and Methods: Authors have conducted a voluntary study to investigate BSA distribution and estimation in a group of 179 adult people of various sex, age, and physique. Here, there is provided an extended analysis of the...
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The influence of ILs on TiO2 microspheres activity towards 5-FU removal under artificial sunlight irradiation
PublikacjaIn this work, the effect of various ionic liquids (ILs), namely, choline chloride [Chol][Cl], hexadecylpyridynium chloride [HDPy][Cl], and tributylmethylammonium chloride [TBMA][Cl], on the morphology, surface compo-sition in relation to photocatalytic oxidation of 5-fluorouracil (5-FU) and phenol in the presence of TiO2 pho-tocatalysts under artificial sunlight conditions was investigated. The highest photoactivity towards cytostatic...
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Chemical composition, antioxidant and anticancer effects of the seeds and leaves and indigo (polygonum tinctorium Ait.) Plant
PublikacjaSeeds and leaves of indigo (Polygonum tinctorium Ait.) plant were investigated and compared with another medicinal plant named prolipid for their properties such as chemical composition, antioxidant, and anticancer effects by Fourier transform infrared, three-dimensional fluorescence spectroscopy, and electrospray ionization-MS in negative mode. It was found that polyphenols, flavonoids, and flavanols were significantly higher...
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Finding the Right Solvent: A Novel Screening Protocol for Identifying Environmentally Friendly and Cost-Effective Options for Benzenesulfonamide
PublikacjaThis study investigated the solubility of benzenesulfonamide (BSA) as a model compound using experimental and computational methods. New experimental solubility data were collected in the solvents DMSO, DMF, 4FM, and their binary mixtures with water. The predictive model was constructed based on the best-performing regression models trained on available experimental data, and their hyperparameters were optimized using a newly...
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Partial characterization of indigo (Polygonum tinctorium Ait.) plant seeds and leaves
PublikacjaThe aim of this study was to assess the contents of indigo's bioactive compounds, its antioxidant and anticancer activities in acetone, hexane and DMSO extracts and to compare the overall bioactivity with another more used medicinal plant named prolipid. It was found that the contents of the bioactive compounds in the studied extracts from different parts of indigo plant varied (P < 0.05): the significantly highest content of polyphenols...
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Photosensitive and pH-dependent activity of pyrazine-functionalized carbazole derivative as promising antifungal and imaging agent
PublikacjaCarbazole skeleton plays a significant role as a structural scaffold of many pharmacologically active compounds. Pyrazine-functionalized carbazole derivative was constructed by coupling 2-amino-5-bromo-3-methylaminepyrazine (ABMAP) into 3 and 6 positions of the carbazole ring. Multi-experimental methods were used, e.g., potentiometric, spectroscopic (ATR, UV, XRD powder,1H and13C NMR), electrochemical (cyclic voltammetry), and...
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O przedawnieniu karalności w polskim prawie karnym słów kilka
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Traditional serrated adenoma - Female, 70 - Tissue image [8160730027018991]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Traditional serrated adenoma - Female, 67 - Tissue image [8190729597422261]
Dane BadawczeThis is the histopathological image of RECTUM tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Traditional serrated adenoma - Female, 67 - Tissue image [819072959742771]
Dane BadawczeThis is the histopathological image of RECTUM tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Traditional serrated adenoma - Female, 67 - Tissue image [8190729597429461]
Dane BadawczeThis is the histopathological image of RECTUM tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Traditional serrated adenoma - Female, 67 - Tissue image [819072959742251]
Dane BadawczeThis is the histopathological image of RECTUM tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Disturbances of biological N-removal processes in the presence of sulphonamides
PublikacjaBadano podatność na biodegradację oraz wpływ na efektywność nitryfikacji wybranych sulfonamidów (sulfanilamidu SA, sulfacetamidu SCM oraz p-toluenosulfonamidu p-TSA). Podatnośc na biodegradację badano przy użyciu testu OECD 301D (test zamkniętej butelki). Efektywność nitryfikacji miarzono zgodnie z ISO 9509:1989. Stwierdzono, że wszystkie badane związki wykazują bardzo słabą podatność na biodegradację oraz mają wyraźny wpływ na...
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Detection of Alzheimer's disease using Otsu thresholding with tunicate swarm algorithm and deep belief network
PublikacjaIntroduction: Alzheimer’s Disease (AD) is a degenerative brain disorder characterized by cognitive and memory dysfunctions. The early detection of AD is necessary to reduce the mortality rate through slowing down its progression. The prevention and detection of AD is the emerging research topic for many researchers. The structural Magnetic Resonance Imaging (sMRI) is an extensively used imaging technique in detection of AD, because...
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Bovine Serum Albumin – Hydroxyapatite Nanoflowers as Potential Local Drug Delivery System of Ciprofloxacin
PublikacjaIntroduction: Hybrid nanoflowers are structures consisting of organic (enzymes, proteins, nucleic acids) and inorganic components (mostly metal phosphates) with a flower-like hierarchical structure. Novel hybrid nanoflowers based on bovine serum albumin (BSA) and hydroxyapatite (HA) were obtained and characterized. Study on BSA-HA nanoflowers as potential drug delivery system is reported for the first time. Methods: Embedding ciprofloxacin...
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Performance of Haemophilus influenzae impedimetric biosensors based on screen-printed carbon electrodes (SPCE) with boron-doped diamond foils
Dane BadawczeThis dataset contains electrochemical impedance spectroscopy studies of SPCE electrodes containing boron-doped diamond BDD foils and functionalized towards detection of Protein D and Haemophilus influenzae.
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Traditional serrated adenoma - Male, 79 - Tissue image [10040729541214951]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Traditional serrated adenoma - Male, 79 - Tissue image [10040729541211271]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Traditional serrated adenoma - Male, 79 - Tissue image [3300730069443591]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Defected Ag/Cu-MOF as a modifier of polyethersulfone membranes for enhancing permeability, antifouling properties and heavy metal and dye pollutant removal
PublikacjaIn this study, a novel bimetallic metal-organic framework (MOF) i.e. Ag/Cu-MOF was synthesized using a solvothermal method and later incorporated at different concentrations (0.1–2 wt%) using a phase inversion method for modification and antifouling property improvement of polyethersulfone (PES) membranes. The resulting Ag/Cu-MOF characteristics were investigated using different techniques, such as FTIR, XRD, FE-SEM and EDX. The...
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Escherichia coli Strains with Virulent Factors Typical for Uropathogens were Isolated from Sinuses from Patients with Chronic Rhinosinusitis—Case Report
PublikacjaEscherichia coli were isolated from three patients with chronic rhinosinusitis (CRS) by intraoperative sinus tissue biopsy. Taking into account the unusual replicative niche and previous treatment failures, it was decided to focus on the virulence and drug resistance of these bacteria. The strains turned out to be multi-sensitive, but the rich virulence factors profile of bacteria typical for phylogenetic group B2 deserved attention....
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The assessment of microbiological antimicrobial properties of PE film loaded with nanozinc filler
Dane BadawczeThe dataset contains the results of a single series of determinations of the antimicrobial properties against E. coli and S. aureus of polyethylene films containing the nanozinc filler.
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Ionic liquid as morphology-directing agent of two-dimensional Bi2WO6: New insight into photocatalytic and antibacterial activity
PublikacjaAn efficient and durable utilization of light to drive photocatalytic reactions still requires the overcoming of barriers. Herein, two-dimensional (2D) ultrathin IL_Bi2WO6 (IL_BWO) photocatalysts were prepared for the first time via ionic liquid-assisted hydrothermal route by adjusting the amount of tetrabutylammonium chloride [TBA][Cl], synthesis temperature and duration. IL played the role of morphology-directing agent given...
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Interannual Variability of the GNSS Precipitable Water Vapor in the Global Tropics
PublikacjaThis paper addresses the subject of inter-annual variability of the tropical precipitable water vapor (PWV) derived from 18 years of global navigation satellite system (GNSS) observations. Non-linear trends of retrieved GNSS PWV were investigated using the singular spectrum analysis (SSA) along with various climate indices. For most of the analyzed stations (~49%) the GNSS PWV anomaly was related to the El Niño Southern Oscillation...
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Detection of the Plant Pathogen Pseudomonas Syringae pv. Lachrymans on Antibody-Modified Gold Electrodes by Electrochemical Impedance Spectroscopy
PublikacjaThe present work describes an impedimetric immunosensor for Pseudomonas syringae pv. lachrymans (Psl) detection. This pathogen infects many crop species causing considerable yield losses, thus fast and cheap detection method is in high demand. In the assay, the gold disc electrode was modified with 4-aminothiophenol (4-ATP), glutaraldehyde (GA), and anti-Psl antibodies, and free-sites were blocked with bovine serum albumin (BSA)....
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Structural, spectral and magnetic properties of Ni(II), Co(II) and Cd(II) compounds with imidazole derivatives and silanethiolate ligands
PublikacjaA series of new metal heteroleptic complexes have been obtained in simple reactions of 1-(3-aminopropyl)-imidazole (api) and 1,4-bis(imidazol-1-yl)-butane (bbi) ligands with metal silanethiolates or acetylacetonates. The obtained complexes are the coordination polymers [Ni{SSi(tBuO)3}2(μ-api)]n1, [Co{SSi(tBuO)3}2(μ-api)]n2, [Cd{SSi(tBuO)3}2(μ-api)·2CH3OH]n3, [Cd{SSi(tBuO)3}2(μ-bbi)·CHCl3]n4 and the dimer [Co{SSi(tBuO)3}2(μ-bbi)·3CH3OH]25....
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Tailoring Diffusional Fields in Zwitterion/Dopamine Copolymer Electropolymerized at Carbon Nanowalls for Sensitive Recognition of Neurotransmitters
PublikacjaThe importance of neurotransmitter sensing in the diagnosis and treatment of many psychological illnesses and neurodegenerative diseases is non-negotiable. For electrochemical sensors to become widespread and accurate, a long journey must be undertaken for each device, from understanding the materials at the molecular level to real applications in biological fluids. We report a modification of diamondized boron-doped carbon nanowalls...
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Antibiotic resistance, virulence, and phylogenetic analysis of Escherichia coli strains isolated from free-living birds in human habitats
PublikacjaWild birds can be colonized by bacteria, which are often resistant to antibiotics and have various virulence profiles. The aim of this study was to analyze antibiotic resistance mechanisms and virulence profiles in relation to the phylogenetic group of E. coli strains that were isolated from the GI tract of wildfowl. Out of 241 faecal samples, presence of E. coli resistant to a cephalosporin (ESBL/AmpC) was estimated for 33 isolates...
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Synthesis, photophysical characterisation, quantum-chemical study and in vitro antiproliferative activity of cyclometalated Ir(iii) complexes based on 3,5-dimethyl-1-phenyl-1H-pyrazole and N,N-donor ligands
PublikacjaIn this paper, we present the synthesis of four new complexes: the dimeric precursor [Ir(dmppz)2(μ-Cl)]2 (1) (Hdmppz – 3,5-dimethyl-1-phenyl-1H-pyrazole) and heteroleptic bis-cyclometalated complexes: [Ir (dmppz)2 (Py2CO)]PF6 · 1 2 CH2 Cl2 (2), [Ir(dmppz)2 (H2biim)]PF6·H 2 O (3), and [Ir(dmppz)2 (PyBIm)]PF 6 (4), with auxiliary N,N-donor ligands: 2-di(pyridyl)ketone (Py2CO), 2,2’-biimidazole (H 2biim) and 2-(2’-pyridyl)ben- zimidazole...