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Search results for: ARYL/PERFLUOROARYL INTERACTIONS
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Snapshot of micro-animals and associated biotic and abiotic environmental variables on the edge of the south-west Greenland ice sheet
PublicationMicroinvertebrates play a role as top consumers on glaciers. In this study we tested what kind of cryoconite material the animals inhabit (mud vs granules) on the edge of the Greenland ice sheet (GrIS) in the south-west. We also tested the links between the densities of micro-fauna in cryoconite material and selected biotic (algae, cyanobacteria, bacterial abundances) and abiotic (water depth, pH, ion content, radionuclides) factors....
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Investigation of tetrabutylammonium bromide-glycerol-based deep eutectic solvents and their mixtures with water by spectroscopic techniques
PublicationDeep eutectic solvents (DES) are formed by an acceptor and a donor of hydrogen bonds. They are generally considered as a possible alternative to hazardous organic solvents in various fields. Very recently they have also appeared in analytical chemistry, used mainly for the separation of analytes before instrumental quantification. For the development of new extraction procedures, it is important, among other things, to understand...
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Ground Tire Rubber Filled Flexible Polyurethane Foam—Effect of Waste Rubber Treatment on Composite Performance
PublicationThe application range of flexible polyurethane (PU) foams is comprehensive because of their versatility and flexibility in adjusting structure and performance. In addition to the investigations associated with further broadening of their potential properties, researchers are looking for new raw materials, beneficially originated from renewable resources or recycling. A great example of such a material is ground tire rubber (GTR)—the...
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Rubrene Thin Films with Viably Enhanced Charge Transport Fabricated by Cryo-Matrix-Assisted Laser Evaporation
PublicationAmong organic semiconductors, rubrene (RB; C42H28) is of rapidly growing interest for the development of organic and hybrid electronics due to exceptionally long spin diffusion length and carrier mobility up to 20 cm2V−1s−1 in single crystals. However, the fabrication of RB thin films resembling properties of the bulk remains challenging, mainly because of the RB molecule’s twisted conformation. This hinders the formation of orthorhombic...
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Deep eutectic solvents – based green absorbents for effective volatile organochlorine compounds removal from biogas
PublicationVolatile organochlorine compounds (VOXs) presented in biogas can cause many technological and environmental problems. During the combustion of biogas containing VOXs, the corrosion of installation, as well as the formation of toxic by-products (polyhalogenated dioxins and furans) and further emission to the atmosphere, may occur. Therefore, in this study, a new procedure based on physical absorption was developed. In order to meet...
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Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface
PublicationAlbumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions...
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Solvation of ionic liquids based on N-methyl-N-alkyl morpholinium cations in dimethylsulfoxide – volumetric and compressibility studies
PublicationThe density and sound velocity of the solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octyl-morpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide in dimethylsulfoxide were measured at T = (298.15 to 318.15)...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Novel tetrahedral cobalt(II) silanethiolates: structures and magnetism
PublicationThree heteroleptic complexes of Co(II) tri-tert-butoxysilanethiolates have been synthesized with piperidine [Co{SSi(OtBu)3}2(ppd)2] 1, piperazine [Co{SSi(OtBu)3}2(NH3)]2(μ-ppz)·2CH3CN 2, and N-ethylimidazole [Co{SSi(OtBu)3}2(etim)2] 3. The complexes have been characterized by a single-crystal X-ray, revealing their tetrahedral geometry on Co(II) coordinated by two nitrogen and two sulfur atoms. Complexes 1 and 3 are mononuclear,...
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Thermal and technological aspects of double face grinding of C45 carbon steel
PublicationIn grinding, the contact zone temperature is a decisive factor influencing the achievable surface quality and the grinding tool wear. In contrast to other grinding processes, only few information regarding double face grinding with planetary kinematics when processing steel is known up to date. Since the successive substitution of in-dustrial double-sided lapping processes by double-sided grinding, it has become necessary to the...
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Structural insights, biocatalytic characteristics, and application prospects of lignin-modifying enzymes for sustainable biotechnology
PublicationLignin modifying enzymes (LMEs) have gained widespread recognition in depolymerization of lignin polymers by oxidative cleavage. LMEs are a robust class of biocatalysts that include lignin peroxidase (LiP), manganese peroxidase (MnP), versatile peroxidase (VP), laccase (LAC), and dye-decolorizing peroxidase (DyP). Members of the LMEs family act on phenolic, non-phenolic substrates and have been widely researched for valorization...
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Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
PublicationWe report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental...
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Bioaccumulation of metals in tissues of marine animals, Part II - metal concentrations in animal tissues
PublicationThe bioaccumulation of metals in an animal depends on a multitude of factors: biotic ones, like its body dimensions and mass, age, sex, diet, metabolism and position in the trophic web, as well as abiotic ones such as the distribution of metals in its environment, the salinity, temperature and pH of the water, habitat type, interactions with other metals. But it is diet that has the greatest influence on the accumulation of metals...
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Structural and physico-mechanical properties of natural rubber/GTR composites devulcanized by microwaves: Influence of GTR source and irradiation time
PublicationGround tire rubber from car and truck was modified using microwave irradiation at variable time. The irradiated ground tire rubber was used as filler in composites based on natural rubber. The composites, with high content of ground tire rubber, were prepared using an internal batch mixer and subsequently cross-linked at 160℃. The influence of the ground tire rubber source (car/truck) and irradiation time on structure, physico-mechanical...
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Binary Mixtures of Selected Bisphenols in the Environment: Their Toxicity in Relationship to Individual Constituents
PublicationBisphenol A (BPA) is one of the most popular and commonly used plasticizer in the industry. Over the past decade, new chemicals that belong to the bisphenol group have increasingly been used in industrial applications as alternatives to BPA. Nevertheless, information on the combined effects of bisphenol (BP) analogues is insufficient. Therefore, our current study aimed to find the biological response modulations induced by the...
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Adopting Collaborative Games into Agile Requirements Engineering
PublicationIn agile software development, where great emphasis is put on effective informal communication involving diverse stakeholders, success depends on human and social factors. Not surprisingly, the Agile Manifesto advocates principles and values such as “individuals and interactions over processes and tools”, “focus on the customer”, “collaborate regularly”, “communicate face-to-face within the team” and “have regular team introspection”....
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Understanding the origin of high corrosion inhibition efficiency of bee products towards aluminium alloys in alkaline environments
PublicationVarious bee products were found to be efficient corrosion inhibitors of aluminium in different environments. In particular, bee pollen was found to be highly effective in alkaline electrolytes, yet its highly complex composition and possible synergistic interactions hinder determination of the compounds acting as active corrosion inhibitors. The main purpose of the following work is to investigate the effect of solvents used for...
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Anisotropic mechanical behavior and auxeticity of penta-graphene: Molecular statics/molecular dynamics studies
PublicationWe investigate the mechanical properties of penta-graphene (PG), a recently proposed two-dimensional carbon allotrope using atomistic simulation techniques combined with the empirical description of interatomic interactions. We report on the dependence of its three in-plane mechanical moduli (i.e. Young's modulus, Poisson's ratio and shear modulus) on the deformation direction, strain and temperature. We show that PG displays a...
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Structural and physical characterization of NpPt2In7
PublicationA new neptunium intermetallic compound, NpPt2In7, has been synthesized in polycrystalline form and characterized by several macroscopic techniques. A Rietveld analysis of its powder x-ray diffraction pattern shows that NpPt2In7 crystallizes in a tetragonal lattice with I4/mmm symmetry and lattice parameters a = 4.58471(3) Å, c = 21.5065(3) Å. Magnetic susceptibility, electrical resistivity, Hall effect, and heat capacity measurements indicate...
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Electrochemical Stability of Few-Layered Phosphorene Flakes on Boron-Doped Diamond: A Wide Potential Range of Studies in Aqueous Solutions
PublicationTwo-dimensional phosphorene has attracted great interest since its discovery as a result of its extraordinary properties. Two-dimensional single crystals of phosphorene can be useful for electrochemical (EC) sensing applications due to their enhanced surface-to-volume ratio. We proposed to investigate the electrochemical performance of phosphorene deposited directly on boron-doped diamond (BDD) electrodes. Noncovalent interaction...
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The Analysis of Overall Ship Fuel Consumption in Acceleration Manoeuvre using Hull-Propeller-Engine Interaction Principles and Governor Features
PublicationThe problem of reduction of greenhouse gas emissions in shipping is currently addressed by many research works and related industries. There are many existing and visionary technologies and ideas, which are conceptually defined or practically realised. This goal can be achieved in different ways, and reducing fuel consumption is one of the major methods. In these circumstances, the aim of this study is to analyse the possibility...
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Chemical Aspects of Biological Activity of Isothiocyanates and Indoles, the Products of Glucosinolate Decomposition
PublicationThere is growing evidence that cancer chemoprevention employing natural, bioactive compounds may halt or at least slow down the different stages of carcinogenesis. A particularly advantageous effect is attributed to derivatives of sulfur-organic phytochemicals, such as glucosinolates (GLs) synthesized mainly in Brassicaceae plant family. GLs are hydrolysed enzymatically to bioactive isothiocyanates (ITC) and indoles, which exhibit strong...
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The Taste of Waste: The Edge of Eggshell Over Calcium Carbonate in Acrylonitrile Butadiene Rubber
PublicationRubber technology experiences a new age by the use of biowaste or natural fillers. In this regard, taking properties of reinforcing agents from biowaste fillers remains as the challenging matter. Chicken eggshell (ES) biowaste has recently been introduced to substitute calcium carbonate (CaCO3) duo to its superior properties and low price. In this work, composites based on acrylonitrile butadiene rubber (NBR) reinforced with ES...
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Extraction pathways and purification strategies towards carminic acid as natural-based food colorant: A comprehensive review
PublicationAs a current trend of fabricating healthier products, food manufacturing companies seek for natural-based food colorant aiming to replace the synthetic ones, which apart from meeting sensorial and organoleptic aspects, they can also act as health promoters offering additional added value. Carminic acid is a natural based food colorant typically found in several insect taxa. However, there are current approaches which pursue the...
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Synthesis, Structure, and Spectroscopic Properties of Calcium Thiophenecarboxylate Polymers. Structural Comparison with Analogous Lead Complexes
PublicationThree novel calcium coordination polymers [Ca(2tpCOO)2(2mpa)(H2O)]n (1), [Ca(3tpCOO)2(2mpa)(H2O)]n (2), and {[Ca(3tpacCOO)2(H2O)2]⋅⋅⋅H2O}n (3) (2tpCOO− or 3tpCOO− – thiophene-2- or thiophene-3-carboxylate, 3tpacCOO− – thiophene-3-acetate, 2mpa – 2-methylpropanal), were synthesised using a self-assembly method. The obtained polymers were characterised using SC-XRD, FTIR, UV-Vis DRS, thermogravimetric and luminescence analyses. The...
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Investigating the sustainability, utilisation, consumption and conservation of sea mammals – A systematic review
PublicationAlmost 80 % of the oceans, especially the Arctic and Subarctic are primarily inhabited by marine mammals. Marine species depend mostly on sea ice for food, raising their young ones and safeguarding themselves from predators. Consumption of marine mammals has always been recommended as healthy, but the truth is that it can be detrimental for human health because of sea water pollution from trash and chemicals. This systematic review...
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Stateczność i niezawodność pełnomorskich platform wiertniczych
PublicationW pracy przedstawiono wieloletnie doświadczenia Autora w zakresie wybranych aspektów numerycznej analizy pełnomorskich platform wiertniczych, w szczególności stacjonarnych platform stalowych poddanych działaniu fal wiatrowych i wiatru. W opisie zachowania się platform uwzględniono współoddziaływanie trzech ośrodków: materiału konstrukcji, morskich fal wiatrowych i podłoża gruntowego. Przyjęcie do opisu stochastycznych właściwości...
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublicationAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Selected local stability problems of channel section flanges made of aluminium alloys
PublicationThe paper addresses the issue of local buckling of compressed flanges of cold-formed thin-walled channel columns and beams with nonstandard flanges composed of aluminium alloys. The material behaviour follows the Ramberg–Osgood law. It should be noted that the proposed solution may be also applied for other materials, for example: stainless steel, carbon steel. The paper is motivated by an increasing interest in nonstandard cold-formed...
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Potential of Silver Nanoparticles in Overcoming the Intrinsic Resistance of Pseudomonas aeruginosa to Secondary Metabolites from Carnivorous Plants
PublicationCarnivorous plants are exemplary natural sources of secondary metabolites with biological activity. However, the therapeutic antimicrobial potential of these compounds is limited due to intrinsic resistance of selected bacterial pathogens, among which Pseudomonas aeruginosa represents an extreme example. The objective of the study was to overcome the intrinsic resistance of P. aeruginosa by combining silver nanoparticles (AgNPs)...
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Design and Analysis of Artificial Neural Network (ANN) Models for Achieving Self-Sustainability in Sanitation
PublicationThe present study investigates the potential of using fecal ash as an adsorbent and demonstrates a self-sustaining, optimized approach for urea recovery from wastewater streams. Fecal ash was prepared by heating synthetic feces to 500 °C and then processing it as an adsorbent for urea adsorption from synthetic urine. Since this adsorption approach based on fecal ash is a promising alternative for wastewater treatment, it increases...
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Zero-range potentials for Dirac particles: Bound-state problems
PublicationA model in which a massive Dirac particle in $\mathbb{R}^{3}$ is bound by $N\geqslant1$ spatially distributed zero-range potentials is presented. Interactions between the particle and the potentials are modeled by subjecting a particle's bispinor wave function to certain limiting conditions at the potential centers. Each of these conditions is parametrized by a $2\times2$ Hermitian matrix (or, equivalently, a real scalar and a...
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Acid–Base Equilibrium and Self-Association in Relation to High Antitumor Activity of Selected Unsymmetrical Bisacridines Established by Extensive Chemometric Analysis
PublicationUnsymmetrical bisacridines (UAs) represent a novel class of anticancer agents previously synthesized by our group. Our recent studies have demonstrated their high antitumor potential against multiple cancer cell lines and human tumor xenografts in nude mice. At the cellular level, these compounds affected 3D cancer spheroid growth and their cellular uptake was selectively modulated by quantum dots. UAs were shown to undergo metabolic...
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Human System Interaction in Review: Advancing the Artificial Intelligence Transformation
PublicationThe industrial advancement of human society has been fundamentally driven by diverse ‘systems’ that facilitate ‘human interaction’ within physical, digital, virtual, social and artificial environments, and upon the hyper-connected layers of system-system interactions across these environments. The research and practice of Human System Interaction (HSI) has undergone exponential development due to the enhanced capabilities, increased...
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Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublicationThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
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Interfacially modified LDPE/GTR composites with non-polar elastomers: From microstructure to macro-behavior
PublicationThis paper provides some new insights into the mechanism of interaction and modifications in thermoplastic composites based on low density polyethylene (LDPE), ground tire rubber (GTR) and non-polar elastomer. The composites were prepared using a co-rotating twin-screw extruder at variable LDPE/GTR ratio and constant elastomer content. Two types of commercial elastomer were applied: styrene-butadiene-styrene (SBS) block copolymers (Kraton®)...
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Ionic liquids for nano- and microstructures preparation. Part 1: Properties and multifunctional role
PublicationIonic liquids (ILs) are a broad group of organic salts of varying structure and properties, used in energy conversion and storage, chemical analysis, separation processes, as well as in the preparation of particles in nano- and microscale. In material engineering, ionic liquids are applied to synthesize mainly metal nanoparticles and 3D semiconductor microparticles. They could generally serve as a structuring agent or as a reaction...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublicationPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublicationThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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Solvent dependency of carbon dioxide Henry's constant in aqueous solutions of choline chloride-ethylene glycol based deep eutectic solvent
PublicationThe Henry's constants of carbon dioxide absorbed in aqueous solutions of ethaline (choline chloride-ethylene glycol) were determined for temperatures ranging from 303.15 to 323.15 K based on solubility measurement at CO2 pressure ranging from 0 to 6 bar (0.6 MPa). These studies revealed that the Henry's constant increased with the increase of temperature. Data indicated the highest capacity of CO2 absorption is obtained for ethaline...
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Coupling between Blood Pressure and Subarachnoid Space Width Oscillations during Slow Breathing
PublicationThe precise mechanisms connecting the cardiovascular system and the cerebrospinal fluid (CSF) are not well understood in detail. This paper investigates the couplings between the cardiac and respiratory components, as extracted from blood pressure (BP) signals and oscillations of the subarachnoid space width (SAS), collected during slow ventilation and ventilation against inspiration resistance. The experiment was performed on...
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublicationA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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Enhanced Activity of P4503A4 and UGT1A10 Induced by Acridinone Derivatives C-1305 and C-1311 in MCF-7 and HCT116 Cancer Cells: Consequences for the Drugs’ Cytotoxicity, Metabolism and Cellular Response
PublicationActivity modulation of drug metabolism enzymes can change the biotransformation of chemotherapeutics and cellular responses induced by them. As a result, drug-drug interactions can be modified. Acridinone derivatives, represented here by C-1305 and C-1311, are potent anticancer drugs. Previous studies in non-cellular systems showed that they are mechanism-based inhibitors of cytochrome P4503A4 and undergo glucuronidation via UDP-glucuronosyltranspherase...
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Two-step mechanism of J-domain action in driving Hsp70 function
PublicationJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...
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Editorial for the special issue on advances in forward and inverse surrogate modeling for high-frequency design
PublicationThe design of modern‐day high‐frequency devices and circuits, including microwave/RF, antenna and photonic components, historically has relied on full‐wave electromagnetic (EM) simulation tools. Initially used for design verification, EM simulations are nowadays used in the design process itself, for example, for finding optimum values of geometry and/or material parameters of the structures of interest. In a growing number of...
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3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublicationIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublicationThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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The influence of reactions conditions on aggregation of dyes used in biochemistry
PublicationSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...