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Elastic cross-section calculations for electron collisions with XY4 (X=Si,Ge; Y=H, F, Cl, Br, I) molecules
PublicationObliczano elastyczne przekroje czynne dla tetraedrycznych związków krzemu i germanu. Otrzymane wyniki porównano z innymi dostępnymi wynikami obliczeń oraz z danymi doświadczalnymi; dla energii powyżej 100 eV uzyskano zadowalającą zgodność.
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Electric and magnetic dipole shielding constans for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla stałych ekranowania elektrycznego i magnetycznego relatywistycznego atomu wodoropodobnego w stanie podstawowym.
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Corrigendum to “Photocatalytical properties of maze-like MoO3 microstructures prepared by anodization of Mo plate” [Electrochim. Acta 228 (20 February) (2017) 139–145]
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Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
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Use of Cytokine Mix-, Imiquimod-, and Serum-Induced Monoculture and Lipopolysaccharide- and Interferon Gamma-Treated Co-Culture to Establish In Vitro Psoriasis-like Inflammation Models
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Magnetic field-induced electric quadrupole moment in the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla elektrycznego momentu kwadrupolowego, indukowanego przez zewnętrzne pole magnetyczne w relatywistycznym atomie wodoropodobnym w stanie podstawowym. Wykazano, że jest to efekt czysto relatywistyczny.
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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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Detection of Helicobacter rodentium-like DNA in the liver tissue of patients with chronic liver diseases by polymerase chain reaction–denaturing gradient gel electrophoresis and DNA sequence analysis
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Facile synthesis of accordion-like porous carbon from waste PET bottles-based MIL-53(Al) and its application for high-performance Zn-ion capacitor
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Antitumor imidazoacridinone derivative C-1311 induces cell cycle arrest and cellular senescence-like phenotypic changes in human non-small lung A549 cancer cells
PublicationPrzeprowadzone badania miały na celu zbadanie rodzaju odpowiedzi komórkowej indukowanej przez pochodną C1311 w komórkach ludzkiego, niedrobnokomórkowego raka płuc A549, wyselekcjonowanych do badań ze względu na wysoką wrażliwość na działanie pochodnej C-1311. Wszystkie eksperymenty przeprowadzone zostały przy stężeniu hamującym proliferację komórek nowotworowych w 80%. Badania z wykorzystaniem techniki cytometrii przepływowej oraz...
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The impact of prenatal stress on insulin-like growth factor-1 and pro-inflammatory cytokine expression in the brains of adult male rats: The possible role of suppressors of cytokine signaling proteins
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Composite 2D Material-Based Pervaporation Membranes for Liquid Separation: A Review
PublicationToday, chemistry and nanotechnology cover molecular separations in liquid and gas states by aiding in the design of new nano-sized materials. In this regard, the synthesis and application of two-dimensional (2D) nanomaterials are current fields of research in which structurally defined 2D materials are being used in membrane separation either in self-standing membranes or composites with polymer phases. For instance, pervaporation...
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Optoelectronic system for investigation of cvd diamond/DLC layers growth
PublicationDevelopment of the optoelectronic system for non-invasive monitoring of diamond/DLC (Diamond-Like-Carbon) thin films growth during μPA ECR CVD (Microwave Plasma Assisted Electron Cyclotron Resonance Chemical Vapour Deposition) process is described. The system uses multi-point Optical Emission Spectroscopy (OES) and long-working-distance Raman spectroscopy. Dissociation of H2 molecules, excitation and ionization of hydrogen atoms...
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Mechanism of antifreeze protein functioning and the “anchored clathrate water” concept
PublicationIn liquid water, there is a natural tendency to form aggregates that consist of water molecules linked by hydrogen bonds. Such spontaneously formed aggregates are surrounded by a "sea" of disordered water molecules, with both forms remaining in equilibrium. The process of creating water aggregates also takes place in the solvation water of proteins, but in this case the interactions of water molecules with the protein surface shift...
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Proprotein Convertase Subtilisin/Kexin Type 9, Angiopoietin-Like Protein 8, Sortilin, and Cholesteryl Ester Transfer Protein—Friends of Foes for Psoriatic Patients at the Risk of Developing Cardiometabolic Syndrome?
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Ceragenin CSA-13 as free molecules and attached to magnetic nanoparticle surfaces induce caspase-dependent apoptosis in human breast cancer cells via disruption of cell oxidative balance
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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A Series of Novel 3D Coordination Polymers Based on the Quinoline-2,4-dicarboxylate Building Block and Lanthanide(III) Ions—Temperature Dependence Investigations
PublicationA series of novel 3D coordination polymers [Ln2(Qdca)3(H2O)x]yH2O (x = 3 or 4, y = 0–4) assembled from selected lanthanide ions (Ln(III) = Nd, Eu, Tb, and Er) and a non-explored quinoline- 2,4-dicarboxylate building block (Qdca2 = C11H5NO4 2) were prepared under hydrothermal conditions at temperatures of 100, 120, and 150 C. Generally, an increase in synthesis temperature resulted in structural transformations and the formation...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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A Monte Carlo Strategy to simulate Positrons and Positronium in biological Materials
PublicationWe present an algorithm for Monte Carlo simulations of positron tracks in biological materials. The algorithm takes into account the cross-section data for elastic and inelastic collisions between positrons and molecules and processes like direct annihilation, ionization and positronium formation. In the case of positronium formation, the algorithm considers the interactions of positronium with molecules. The algorithm can be used...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublicationThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
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Successive cytotoxicity control by evolutionary surface decorated electronic push-pull green ZnCr-LDH nanostructures: Drug delivery enlargement for targeted breast cancer chemotherapy
PublicationThe reason for the increasing bioavailability and biocompatibility of the porous nanomaterials in the presence of different (bio)molecules is still unknown. The role of difference functional groups and their interactions with the potential bioavailability and biocompatibility is of great importance. To investigate the potential contribution of the electronic effects (especially on the surface of the porous nanomaterials) on their...
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Antioxidant Interactions between Major Phenolic Compounds Found in 'Ataulfo' Mango Pulp: Chlorogenic, Gallic, Protocatechuic and Vanillic Acids
PublicationPhenolic compounds are known to have antioxidant capacity; however, there is little information about molecular interactions between particular phenolics found in fruits at different developmental stages. Therefore, the total antioxidant capacity of the phenolic compounds of a fruit may not correspond to the sum of individual antioxidant capacity given by antioxidants from that tissue. In this study, individual antioxidant capacity...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Optoelectronic system for monitoring of thin diamond layers growth
PublicationDevelopment of the optoelectronic system for monitoring of diamond/DLC (Diamond-Like-Carbon) thin films growth during mu PA ECR CVD (Microwave Plasma Assisted Electron Cyclotron Resonance Chemical Vapour Deposition) process is described. The multi-point Optical Emission Spectroscopy (OES) and Raman spectroscopy were employed as non-invasive optoelectronic tools. Dissociation of H-2 molecules, excitation and ionization of hydrogen...
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Exploration of the Solubility Hyperspace of Selected Active Pharmaceutical Ingredients in Choline- and Betaine-Based Deep Eutectic Solvents: Machine Learning Modeling and Experimental Validation
PublicationDeep eutectic solvents (DESs) are popular green media used for various industrial, pharmaceutical, and biomedical applications. However, the possible compositions of eutectic systems are so numerous that it is impossible to study all of them experimentally. To remedy this limitation, the solubility landscape of selected active pharmaceutical ingredients (APIs) in choline chloride- and betaine-based deep eutectic solvents was...
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‘Acridines’ as New Horizons in Antifungal Treatment
PublicationFrequent fungal infections in immunocompromised patients and mortality due to invasive mycosis are important clinical problems. Opportunistic pathogenic Candida species remain one of the leading causes of systemic mycosis worldwide. The repertoire of antifungal chemotherapeutic agents is very limited. Although new antifungal drugs such as lanosterol 14α-demethylase and β-glucan synthase inhibitors have been introduced into clinical...
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Circulating Hematopoietic (HSC) and Very-Small Embryonic like (VSEL) Stem Cells in Newly Diagnosed Childhood Diabetes type 1 – Novel Parameters of Beta Cell Destruction/Regeneration Balance and Possible Prognostic Factors of Future Disease Course
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Family Tree for Aqueous Organic Redox Couples for Redox Flow Battery Electrolytes: A Conceptual Review
PublicationRedox flow batteries (RFBs) are an increasingly attractive option for renewable energy storage, thus providing flexibility for the supply of electrical energy. In recent years, research in this type of battery storage has been shifted from metal-ion based electrolytes to soluble organic redox-active compounds. Aqueous-based organic electrolytes are considered as more promising electrolytes to achieve “green”, safe, and low-cost...
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Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation
PublicationTwo unique structures were isolated from the phosphorylation reaction of 10H-phenothiazine.The 5,5-dimethyl-2-(10H-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide (2a) illustrates theproduct of N-phosphorylation of phenothiazine. Moreover, a potential product of 2a instability,a thiophosphoric acid 2b, was successfully isolated and structurally characterized. Molecule 2a,similarly to sulfoxide derivative...
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Enzymatic cross-linking of β-lactoglobulin in solution and at air–water interface: Structural constraints
PublicationEffective and controlled use of cross-linking enzymes in structure engineering of food systems depends on characterization of the favorable conditions for enzyme-substrate complex and the limiting factors for the desired modification. In this respect, we analyzed the susceptibility of bovine β-lactoglobulin (BLG) to enzymatic cross-linking by Trichoderma reesei tyrosinase (TrTyr) and transglutaminase (TG). Changes in BLG molecular...
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Selective adsorption of BTEX on calixarene-based molecular coordination network determined by 13C NMR spectroscopy
PublicationBenzene, toluene, ethylbenzene, and xylenes (BTEX), a class of volatile organic compounds, are harmful pollutants but also very important precursors in organic industrial chemistry. Among different approaches used for the BTEX treatment, the adsorption technology has been recognized as an efficient approach because it allows to recover and reuse both adsorbent and adsorbate. However, the selective adsorption of the components is...
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Novel 5-Substituted 2-(Aylmethylthio)-4-chloro-N-(5-aryl-1,2,4-triazin-3-yl)benzenesulfonamides: Synthesis, Molecular Structure, Anticancer Activity, Apoptosis-Inducing Activity and Metabolic Stability
PublicationA series of novel 5-substituted 2-(arylmethylthio)-4-chloro-N-(5-aryl-1,2,4-triazin-3-yl) benzenesulfonamide derivatives 27–60 have been synthesized by the reaction of aminoguanidines with an appropriate phenylglyoxal hydrate in glacial acetic acid. A majority of the compounds showed cytotoxic activity toward the human cancer cell lines HCT-116, HeLa and MCF-7, with IC50 values below 100 M. It was found that for the analogues 36–38...
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Experimental and Theoretical Insights into the Intermolecular Interactions in Saturated Systems of Dapsone in Conventional and Deep Eutectic Solvents
PublicationSolubility is not only a crucial physicochemical property for laboratory practice but also provides valuable insight into the mechanism of saturated system organization, as a measure of the interplay between various intermolecular interactions. The importance of these data cannot be overstated, particularly when dealing with active pharmaceutical ingredients (APIs), such as dapsone. It is a commonly used anti-inflammatory and...
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Effect of chemical structure on complexation efficiency of aromatic drugs with cyclodextrins: The example of dibenzazepine derivatives
PublicationIt is widely believed that the hydrophobic effect governs the binding of guest molecules to cyclodextrins (CDs). However, it is also known that high hydrophobicity of guest molecules does not always translate to the formation of stable inclusion complexes with CDs. Indeed, a plethora of other factors can play a role in the efficiency of guest–CD interactions, rendering structure-based prediction of the complexation efficiency with...
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Supramolecular Synthesis Based on a Combination of Se···N Secondary Bonding Interactions with Hydrogen and Halogen Bonds
PublicationExamination of the solid state structures of 2,1,3-benzoselenadiazole complexes with hydrogen or halogen bond donors has demonstrated that the 2,1,3-benzoselenadiazole molecules preferably form centrosymmetric dimers with use of [Se–N]2 supramolecular synthon, whereas the two remaining nitrogen atoms not involved in the [Se–N]2 supramolecular interactions can act as acceptors of hydrogen or halogen bonds. Cocrystallization of selenadiazoles...
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Vibrational excitation of acetylene by positron impact
PublicationVibrationally inelastic quantum calculations are carried out at low collision energies for the scattering of a beam of positrons off acetylene gaseous molecules. The normal mode analysis is assumed to be valid and the relative fluxes into the C–C and C–H symmetric vibrational modes are computed within a Body-Fixed (BF) formulation of the dynamics by solving the relevant vibrational Coupled Channels (VCC) equations. The clear dominance...
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Nowa metoda oznaczania komponentów skomplikowanych mieszanin typu specyfiki farmaceutyczne z wykorzystaniem rozdzielania grupowego i wielowymiarowegej wysokosprawnej chromatografii cieczowej = New method of complex mixtures like pharmaceutical specifics determination using multidimensional high performance liquid chromatography and group type separation
PublicationW pracy porównano różne techniki ekstrakcji/ługowania analitów ze skomplikowanych matryc (2 specyfiki farmaceutyczne) oraz wykazano korzyści ze stosowania różnego typu układów chromatograficznych do ich rozdzielania. Wykorzystano chromatografię wykluczania bez oraz z jednoczesnymi oddziaływaniami sorpcyjnymi i chromatografię w odwróconym układzie faz. Wyniki kilku tego typu analiz były podstawą do rozwiązania układów równań linowych...
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Study of Integer Spin S = 1 in the Polar Magnet β-Ni(IO3)2
PublicationPolar magnetic materials exhibiting appreciable asymmetric exchange interactions can potentially host new topological states of matter such as vortex-like spin textures; however, realizations have been mostly limited to half-integer spins due to rare numbers of integer spin systems with broken spatial inversion lattice symmetries. Here, we studied the structure and magnetic properties of the S = 1 integer spin polar magnet β-Ni(IO3)2...
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Efficient Extraction of Fermentation Inhibitors by Means of Green Hydrophobic Deep Eutectic Solvents
PublicationThe methods for hydrogen yield efficiency improvements, the gaseous stream purification in gaseous biofuels generation, and the biomass pretreatment are considered as the main trends in research devoted to gaseous biofuel production. The environmental aspect related to the liquid stream purification arises. Moreover, the management of post-fermentation broth with the application of various biorefining techniques gains importance....
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On thio‐substituted N‐heterocyclic arsines
PublicationMetathesis of N-heterocyclic chloroarsines with sulfur-based nucleophiles furnished thio-substituted 1,3,2-diazarsolidines and 1,3,2-diazarsolenes. Crystallographic and NMR spectroscopic studies revealed that a thiocyanato-diazarsolene exhibits a salt-like structure composed of weakly interacting thiocyanate and arsenium ions, while the remaining products formed neutral molecules. The structural data indicate that the heterocyclic...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Oznaczanie tlenu – od metody Winklera do czujników enzymatycznych (Determination of oxygen – from Winkler Method to enzymatic sensor)
PublicationMonitoring of dioxygen levels is of utmost importance from the view-point of life processes, medical diagnostics, nutrition and chemical industries. In all these measurements both low and high levels of this element are important. The common methods for the determination of dioxygen are the Winkler method, Clark electrode and pulsoxymeters. A new, already strong field of research can be now recognized – the development of miniaturized...
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Tuning Ferulic Acid Solubility in Choline-Chloride- and Betaine-Based Deep Eutectic Solvents: Experimental Determination and Machine Learning Modeling
PublicationDeep eutectic solvents (DES) represent a promising class of green solvents, offering particular utility in the extraction and development of new formulations of natural compounds such as ferulic acid (FA). The experimental phase of the study undertook a systematic investigation of the solubility of FA in DES, comprising choline chloride or betaine as hydrogen bond acceptors and six different polyols as hydrogen bond donors....
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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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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Recent advancements in molecularly imprinted polymers for the removal of heavy metal ions and dyes
PublicationContamination set off by highly toxic metal ions and dyes is a big threat to the environment and living beings. Various industries like metal plating, mining, pesticides, battery manufacturing, and dyeing release metal ions and toxic dyes directly into the water. It is necessary to remove these toxic substances from the environment. Molecular imprinting technology (MIT) got a lot of attention in the last two decades because of...
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Water Behavior Near the Lipid Bilayer
PublicationIn this chapter, we focus on the dynamics of water molecules situated in the vicinity of a phospholipid bilayer. Using a molecular dynamics simulation method, we studied interactions between water and the bilayer and tracked trajectories of the water molecules. Based on the hypothesis that molecules trapped inside the bilayer make different motions than the ones which are either attached to the surface or move freely in the water...
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Electron-impact ionization of fluoromethanes – Review of experiments and binary-encounter models
PublicationExperiments and recommended data on electron-impact ionization of methane and fluoromethanes (CH3F, CH2F2, CHF3, CF4) are reviewed and compared with binary-encounter models (Gryzinski’s, ´ Deutsch and Märk’s, and Kim and Rudd’s). A good agreement between recent experiments and the two latter classical-like models is shown. Kim and Rudd’s model (calculated presently in the restricted HartreeFock 6-31**G orbital basis) predicts well...
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Adsorption-assisted transport of water vapour in super-hydrophobic membranes filled with multilayer graphene platelets
PublicationThe effects of confinement of multilayer graphene platelets in hydrophobic microporous polymeric membranes are here examined. Intermolecular interactions between water vapour molecules and nanocomposite membranes are envisaged to originate assisted transport of water vapour in membrane distillation processes when a suitable filler-polymer ratio is reached. Mass transport coefficients are estimated under different working conditions,...