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Search results for: REACTION PATHWAYS
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Methane formation over TiO2–based photocatalysts: reaction pathways
PublicationThe effects of organic impurities adsorbed or incorporated into semiconductors structure on the photocatalytic products are noteworthy. For this purpose, the as-prepared Ag, Au and Pdmodified TiO2 samples were exposed to UV-vis irradiation in various gas atmospheres (CO2, N2, 600 ppm CO2 in N2, and 13CO2) in order to clarify the route of CH4 formation in the process of photocatalytic CO2 reduction. In the presented research it...
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On the reaction of bis(phosphothioyl)disulfanes with hydroxamic acids, part I: Ionic versus radical reaction pathways
PublicationReaktywność disulfanów bisfosforotiowych jest mało poznana. Wiadomo, że wykazują one aktywność pestycydową związaną z inhibicją acetylocholinesterazy. Z kolei, kwasy hydroksamowe stosuje się jako efektywne środki do detoksykacji trucizn fosforoorganicznych. Zbadano reakcje soli kwasów benzohydroksamowych z elektrofilowymi disulfanami bisfosfonotiowymi. Badania prowadzono z użyciem disulfanów bisfosforo-, bisfosfono- i bisfosfinotiowych....
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublicationBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Mechanism of the Reaction of Amines with 5-[(Aryl- or Alkylamino)hydroxymethylene]-2,2-dimethyl-1,3-dioxane-4,6-diones in the Presence of Chlorotrimethylsilane (Me3SiCl);
PublicationAddition of chlorotrimethylsilane (Me3SiCl) to the mixture of a carbamoyl‐substituted Meldrum's acid, i.e., a 5‐[(arylamino)hydroxymethylene]‐2,2‐dimethyl‐1,3‐dioxane‐4,6‐dione of type 1 and a secondary amine as nucleophile strongly accelerated the rate of their reaction. The reason for this phenomenon observed, during our previous research, remained, however, unclear. To elucidate the mechanism of this reaction, we assumed and...
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Roadmap on dynamics of molecules and clusters in the gas phase
PublicationThis roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental and theoretical techniques to probe the dynamics on timescales spanning twenty orders of magnitudes, from attoseconds to minutes and beyond, and for systems ranging in complexity...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublicationThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case study
PublicationABSTRACT Laser illuminated gold nanoparticles (AuNPs) efficiently absorb light and heat up the surrounding medium, leading to versatile applications ranging from plasmonic catalysis to cancer photothermal therapy. Therefore, an in-depth understanding of the thermal, optical, and electron induced reaction pathways is required. Here, the electrophilic DNA nucleobase analog 5-Bromouracil (BrU) has been used as a model compound to...
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Impact of strontium non-stoichiometry of SrxTi0.3Fe0.7O3-δ on structural, electrical, and electrochemical properties for potential oxygen electrode of intermediate temperature solid oxide cells
PublicationThis work presents the results of a comprehensive study on the impact of the A-site non-stoichiometry of SrxTi0.3Fe0.7O3-δ (x = 0.90, 0.95, 1.00, 1.05) ceramics on their physicochemical properties. The materials were fabricated by the conventional solid-state reaction method and their structure was determined by X-ray diffractometry, X-ray photoelectron spectroscopy and electron microscopy. Their sintering and thermal expansion...
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Evaluation of Terpene Decomposition in Kaffir Lime Juice during Storage Using Gas Chromatography–Mass Spectrometry and Proton Transfer Reaction–Mass Spectrometry
PublicationKaffir lime juice, often treated as production waste, can be a good source of terpenes. These compounds undergo various decomposition processes under the influence of external factors, especially during transportation and storage. In this paper, it was possible to monitor changes in the terpene profile of kaffir lime juice under different storage conditions, namely, 4 ◦C, 20 ◦C, and 35 ◦C. The identification of key decomposition...
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublicationThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublicationThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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Sustainable nitrogen removal in anammox-mediated systems: Microbial metabolic pathways, operational conditions and mathematical modelling
PublicationAnammox-mediated systems have attracted considerable attention as alternative cost-effective technologies for sustainable nitrogen (N) removal from wastewater. This review comprehensively highlights the importance of understanding microbial metabolism in anammox-mediated systems under crucial operation parameters, indicating the potentially wide applications for the sustainable treatment of N-containing wastewater. The partial...
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The Sonocatalytic Activation of Persulfates on Iron Nanoparticle Decorated Zeolite for the Degradation of 1,4-Dioxane in Aquatic Environments
PublicationIn the chemical industry, 1,4-diethylene dioxide, commonly called dioxane, is widely used as a solvent as well as a stabilizing agent for chlorinated solvents. Due to its high miscibility, dioxane is a ubiquitous water contaminant. This study investigates the effectiveness of catalyst- and ultrasound (US)-assisted persulfate (PS) activation with regard to degrading dioxane. As a first step, a composite catalyst was prepared using...
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Enzyme Conjugation - A Promising Tool for Bio-catalytic and Biotransformation Applications – A Review
PublicationEnzymes have revolutionized conventional industrial catalysts as more efficient, eco-friendly, and sustainable substitutes that can be used in different biotechnological processes, food, and pharmaceutical industries. Yet, the enzymes from nature are engineered to make them adapt and enhance their durability in the industrial environment. One promising approach involves the combined use of multiple enzymes that catalyze highly...
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Glutathione-mediated conjugation of anticancer drugs: an overview of reaction mechanisms and biological significance for drug detoxification and bioactivation.
PublicationThe effectiveness of many anticancer drugs depends on the creation of specific metabolites that may alter their therapeutic or toxic properties. One significant route of biotransformation is a conjugation of electrophilic compounds with reduced glutathione, which can be non-enzymatic and/or catalyzed by glutathione-dependent enzymes. Glutathione usually combines with anticancer drugs and/or their metabolites to form more polar...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublicationWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Solar light driven degradation of norfloxacin using as-synthesized Bi 3+ and Fe 2+ co-doped ZnO with the addition of HSO 5 – : Toxicities and degradation pathways investigation
PublicationIn this study, solar light responsive Bi3+ and Fe2+ doped ZnO were synthesized and used for photocatalytic degradation of norfloxacin (NOR), an emerging water pollutant. Analysis with Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), selected area electron...
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Pharmaceuticals wastewater treatment via different advanced oxidation processes: Reaction mechanism, operational factors, toxicities, and cost evaluation – A review
PublicationPharmaceuticals comprises different drugs used for treating different infections in human being and animals. The huge quantities of pharmaceuticals used are found to discharge into different water resources and cause different health and environmental problems. The continuous and large-scale discharge of pharmaceuticals increases their persistency which can consequently make them more toxic. The different advanced oxidation processes...
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New pathways for functionalization of phosphorus ligands
PublicationThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublicationThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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AGREEMIP: The Analytical Greenness Assessment Tool for Molecularly Imprinted Polymers Synthesis
PublicationMolecular imprinting technology is well established in areas where a high selectivity is required, such as catalysis, sensing, and separations/sample preparation. However, according to the Principles of Green Chemistry, it is evident that the various steps required to obtain molecularly imprinted polymers (MIPs) are far from ideal. In this regard, greener alternatives to the synthesis of MIPs have been proposed in recent years....
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Non-Isocyanate-Based Waterborne Polyurethanes
PublicationNon-isocyanate polyurethanes (NIPUs) are a greener alternative for the conventional polyurethanes synthesized using toxic and moisture-sensitive di- or polyisocyanates. The most often described method of NIPU synthesis involves the reaction of five-membered cyclic carbonates with amines, and resulting polymers containing primary and secondary hydroxyl groups (so they are also known as polyhydroxyurethanes), which can be further...
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UV-Vis-Induced Degradation of Phenol over Magnetic Photocatalysts Modified with Pt, Pd, Cu and Au Nanoparticles
PublicationThe combination of TiO2 photocatalyst and magnetic oxide nanoparticles enhances the separation and recoverable properties of nanosized TiO2 photocatalyst. Metal-modified (Me = Pd, Au, Pt, Cu) TiO2/SiO2@Fe3O4 nanocomposites were prepared by an ultrasonic-assisted sol-gel method. All prepared samples were characterized by X-ray powder diffraction (XRD) analysis, Brunauer-Emmett-Teller (BET) method, X-ray photoelectron spectroscopy...
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Bioreactors and biophoton-driven biohydrogen production strategies
PublicationGiven the current issues with global warming and rising greenhouse gas emissions, biohydrogen is a viable alternative fuel option. Technologies to produce biohydrogen include photo fermentation, dark fermentation, direct and indirect bio-photolysis, and two-stage fermentation. Biological hydrogen generation is a green and promising technique with mild reaction conditions and low energy consumption compared to thermochemical and...
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Application of BiOClnBrm photocatalyst to cytostatic drugs removal from water; mechanism and toxicity assessment
PublicationThe photocatalytic activity of series of BiOClnBrm photocatalysts toward degradation and mineralization of the cytostatic drugs 5-fluorouracil (5-FU) and imatinib mesylate (IMA) both singly and in their mixture under simulated solar and visible light irradiation has been investigated. Screening test revealed that among BiOClnBrm photocatalysts synthesized by a solvothermal method, the one with molar 1.3Cl/0.7Br ratio was the most...
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Improved degradation of etodolac in the presence of core-shell ZnFe2O4/SiO2/TiO2 magnetic photocatalyst
PublicationIn the present study, susceptibility to photocatalytic degradation of etodolac, 1,8-diethyl-1,3,4,9 – tetrahydro pyran - [3,4-b] indole-1-acetic acid, which is a non-steroidal anti-inflammatory drug frequently detected in an aqueous environment, was for the first time investigated. The obtained p-type TiO2-based photocatalyst coupled with zinc ferrite nanoparticles in a core-shell structure improves the separation and recovery...
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Drug-drug interaction potential of antitumor acridine agent C-1748: The substrate of UDP-glucuronosyltransferases 2B7, 2B17 and the inhibitor of 1A9 and 2B7
PublicationBackground The compound 9-(2′-hydroxyethylamino)-4-methyl-1-nitroacridine (C-1748), the promising antitumor agent developed in our laboratory was determined to undergo phase I metabolic pathways. The present studies aimed to know its biotransformation with phase II enzymes – UDP-glucuronosyltransferases (UGTs) and its potential to be engaged in drug-drug interactions arising from the modulation of UGT activity. Methods UGT-mediated...
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Electrocatalytic performance of oxygen-activated carbon fibre felt anodes mediating degradation mechanism of acetaminophen in aqueous environments
PublicationCarbon felts are flexible and scalable, have high specific areas, and are highly conductive materials that fit the requirements for both anodes and cathodes in advanced electrocatalytic processes. Advanced oxidative modi- fication processes (thermal, chemical, and plasma-chemical) were applied to carbon felt anodes to enhance their efficiency towards electro-oxidation. The modification of the porous anodes results in increased...
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Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y3GaO6
PublicationWe have studied alkaline-earth-metal-doped Y3GaO6 as a new family of oxide-ion conductor. Solid solutions of Y3GaO6 and 2% −Ca2+-, −Sr2+-, and −Ba2+-doped Y3GaO6, i.e., Y(3−0.06)M0.06GaO6−δ (M = Ca2+, Sr2+, and Ba2+), were prepared via a conventional solid-state reaction route. X-ray Rietveld refined diffractograms of all the compositions showed the formation of an orthorhombic structure having the Cmc21 space group. Scanning electron...
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The II phase metabolism of endogenous and exogenous compounds, including antitumor chemotherapeutics
PublicationThe II phase metabolism, it is a set of metabolism and excretion pathways of endogenous as well as exogenous compounds including xenobiotics. UDP-glucuronyltransferases (UGTs; EC 2.4.1.17) are the most crucial representatives of II phase enzymes, which are responsible for the transformation of bilirubine and bile acids, steroids and thyroid hormones and lipids. Exogenous compounds, including drugs, carcinogens, environmental pollutants...
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The Unfolded Protein Response: A Double-Edged Sword for Brain Health
PublicationEfficient brain function requires as much as 20% of the total oxygen intake to support normal neuronal cell function. This level of oxygen usage, however, leads to the generation of free radicals, and thus can lead to oxidative stress and potentially to age-related cognitive decay and even neurodegenerative diseases. The regulation of this system requires a complex monitoring network to maintain proper oxygen homeostasis. Furthermore,...
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Electrochemical simulation of enzymatic transformations studied for the selected antitumor acridine derivatives
PublicationThe elucidation of the metabolic pathways and the biotransformation mechanisms of potential drugs is a crucial point in drug development. It allows to know the activation routes of the new biologically active compounds, especially in respect to their possible toxicity. Generally, in vivo or in vitro experiments with liver microsomes or hepatocytes are performed. However, these testing schemes are tedious, time consuming and of...
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Synthesis of the inosine 5'-monophosphate dehydrogenase (IMPDH) inhibitors
PublicationIn this review are summrized newly described IMPDH inhibitors. The article concerns both synthetic pathways and biological activities of the most promising compounds.
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Comparison of nitrogen and VFA removal pathways in autotrophic and organotrophic anammox reactors
PublicationOrganotrophic anammox is a promising process for treating both nitrogen and organic containing wastewater than that of the traditional autotrophic anammox for sole nitrogen removal. However pathways of nitrogen removal particularly at metagenomic level in both processes are still unknown. Here we report, metabolic pathways of nitrogen removal in two lab-scale sequencing batch reactors (SBR), one autotrophic and another organotrophic...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublicationWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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Isolation and properties of recombinant trehalose synthase
PublicationBiosynthesis of trehalose is carried out via various matabolic pathways, including the use of trehalose synthase. Bacteria of the genus Deionococcus are microorganisms which produce trehalose synthase catalizing conversion of maltose into trehalose. In this work recombinant trehalose synthase from D.radiodurans was characterized.
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Inhibitors of amino acids biosynthesis as antifungal agents
PublicationFungal microorganisms, including the human pathogenic yeast and filamentous fungi, are able to synthesize all proteinogenic amino acids, including nine that are essential for humans. A number of enzymes catalyzing particular steps of human-essential amino acid biosynthesis are fungi specific. Numerous studies have shown that auxotrophic mutants of human pathogenic fungi impaired in biosynthesis of particular amino acids exhibit...
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Ścieżki energetyczne dla Gdańska.
PublicationW referacie zaprezentowano ścieżki energetyczne dla Gdańska w trzech horyzontach czasowych: krótkoterminowym (2012), średnioterminowym (2020) i długoterminowym (2050). Ścieżka energetyczna to propozycja przedsięwzięć dotyczących systemu energetycznego na danym obszarze. Referat jest rezultatem badań prowadzonych w ramach projektu PATHways TO Renewable and Efficient energy Systems (PATH-TO-RES), wspieranego przez program Komisji...
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Going all in or spreading your bet: a configurational perspective on open innovation interaction channels in production sectors
PublicationUsing different interaction channels within open innovation partnerships holds the potential to enhance the chance of success in production sectors. However, our comprehension of how open innovation partnerships are affected by varying combinations of interaction channels, and how this corelates with their level of open innovation output, remains limited. There are discrepancies in the current literature regarding the individual...
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Enhancing nitrogen removal in the partial denitrification/anammox processes for SO4− - Rich wastewater treatment: Insights into autotrophic and mixotrophic strategies
PublicationThe investigation of partial denitrification/anammox (PD/anammox) processes was conducted under autotrophic (N–S cycle) and mixotrophic (N–S–C cycle) conditions over 180 days. Key findings revealed the remarkable capability of SO42--dependent systems to produce NO2− effectively, supporting anaerobic NH4+ oxidation. Additionally, SO42− served as an additional electron acceptor in sulfate reduction ammonium oxidation (SRAO). Increasing...
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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE
PublicationThe current surge in bacterial multi-drug resistance (MDR) is one of the largest challenges to public health, threatening to render ineffective many therapies we rely on for treatment of serious infections. Understanding different factors that contribute to MDR is hence crucial from the global “one health” perspective. In this contribution, we focus on the prototypical broad-selectivity proton-coupled antiporter EmrE, one of the...
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The effect of sunscreen 4‐methylbenzylidene camphor in different and reproductive models, its bioaccumulation and molecular effects on ligand‐receptor interaction, and protein expression
Publication4-Methylbenzylidene camphor (4-MBC) is a photo-absorbing UV filter prevalently used in cosmetics, which can be absorbed into circulation and cause systemic effects. 4-MBC is continued to be released in the environment despite the growing knowledge about its bioaccumulation and endocrine disrupting effects. Previous reviews have mentioned UV-filter together but this review considers 4-MBC alone, due to its prevalence and concerning...
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The Relationship between Gene Activity and Nitrous Oxide Production during Nitrification in Activated Sludge Systems
PublicationNitrite is an important factor which inhibits the first stage of the nitrification, the effect is stronger with the decrease of the DO concentrations. NO2- presence at concentration above 15 mg N – NO2 in the aeration tanks stimulates N2O production regardless of the DO concentration. The significant nirS gene induction, observed especially during the experiments with the nitrite addition indicates that N2O production is basically...
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Early Stages of RNA-Mediated Conversion of Human Prions
PublicationPrion diseases are characterized by the conversion of prion proteins from a PrPC fold into a disease-causing PrPSC form that is self-replicating. A possible agent to trigger this conversion is polyadenosine RNA, but both mechanism and pathways of the conversion are poorly understood. Using coarse-grained molecular dynamic simulations we study the time evolution of PrPC over 600 μs. We find that both the D178N mutation and interacting...
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Interaction of low energy electrons with formic acid monomer, dimer and trimer
PublicationConfigurations of the formic acid monomer, dimer and trimer are presented. We have calculated the total energies for these structures. We have considered also the negatively charged clusters and discussed the possible pathways of interaction of low energy electrons with monomers and clusters. Calculations have been executed using 6-311G** and 6-311++G** basis sets. The electron affinities of monomer and clusters are presented....
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MARKAL long-term power generation scenarios for Poland - Concept of the model
PublicationIn this paper we have presented the concept of Polish MARKAL optimization model developed for the needs of power generation scenarios in long-term perspective i.e. by 2040. The depiction of Polish MARKAL with Reference Energy System structure was provided. In addition, basic model assumptions, energy technology database, projections of electricity demand and power plant ageing pathways were presented. Our goal is to test MARKAL...
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Amino Acid Based Antimicrobial Agents – Synthesis and Properties
PublicationStructures of several dozen of known antibacterial, antifungal or antiprotozoal agents are based on the amino acid scaffold. In most of them, the amino acid skeleton is of a crucial importance for their antimicrobial activity, since very often they are structural analogs of amino acid intermediates of different microbial biosynthetic pathways. Particularly, some aminophosphonate or aminoboronate analogs of protein amino acids are...
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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublicationHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
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Teloxantron inhibits the processivity of telomerase with preferential DNA damage on telomeres
PublicationTelomerase reactivation is one of the hallmarks of cancer, which plays an important role in cellular immortalization and the development and progression of the tumor. Chemical telomerase inhibitors have been shown to trigger replicative senescence and apoptotic cell death both in vitro and in vivo. Due to its upregulation in various cancers, telomerase is considered a potential target in cancer therapy. In this study, we identified...