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Termodynamiczne aspekty oddziaływania niskocząsteczkowych ligandów z DNA
PublicationKwasy nukleinowe są celem biologicznym dla wielu antybiotyków oraz leków przeciwnowotworowych i przeciwwirusowych. Dlatego podczas tworzenia nowych farmaceutyków ważna jest dokładna wiedza na temat sposobu wiązania się leku do DNA.Oddziaływanie ligand-DNA można podzielić na dwie grupy: 1. wiązanie kowalencyjne, które często prowadzi do utworzenie trwałych wiązań pomiędzy nićmi DNA, 2. fizykochemiczne wiązanie, które może być podzielone...
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Receptor for advanced glycation end‐products: Biological significance and imaging applications
PublicationThe receptor for advanced glycation end-products (RAGE or AGER) is a transmembrane, immunoglobulin-like receptor that, due to its multiple isoform structures, binds to a diverse range of endo- and exogenous ligands. RAGE activation caused by the ligand binding initiates a cascade of complex pathways associated with producing free radicals, such as reactive nitric oxide and oxygen species, cell proliferation, and immunoinflammatory...
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Enabling simultaneous redox transformation of toxic chromium(VI) and arsenic(III) in aqueous media—A review
PublicationSimultaneous conversion of most harmful As(III) and Cr(VI) to their less toxic counterparts is environmentally desirable and cost-effective. It has been confirmed that simultaneous oxidation of As(III) to As(V) and reduction of Cr(VI) to Cr(III) can occur via free radical or mediated electron transfer processes. While Cr(VI) is reduced by reacting with H•, eaq−, photoelectron directly or undergoing ligand exchange with H2O2 and...
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Bioelectronic tongue: Current status and perspectives
PublicationIn the course of evolution, nature has endowed humans with systems for the recognition of a wide range of tastes with a sensitivity and selectivity which are indispensable for the evaluation of edibility and flavour attributes. Inspiration by a biological sense of taste has become a basis for the design of instruments, operation principles and parameters enabling to mimic the unique properties of their biological precursors. In...
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Chiral Schiff base complexes as an effective catalyst in Diels-Alder reaction
PublicationDiels Alder reaction is a very important tool in carbon-carbon bond formation. It is a cycloaddition between a conjugated diene and a second compound called dienophile. Where one or more heteroatoms are present in the diene and/or dienophile framework, the cycloaddition is called hetero-Diels-Alder reaction (HDA). The asymmetric Diels-Alder reaction is among the most powerful available methodologies for that construction of optically...
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Spectroelectrochemical characteristics of poly(3,4-ethylenedioxythiophene) / iron hexacyanoferrate film-modified electrodes
PublicationPraca dotyczy pomiarów spektroelektrochemicznych materiałów hybrydowych złożonych z polimeru elektroaktywnego poli(3,4-etylenodioksytiofenu) i Błękitu Pruskiego. Dla porównania badano również filmy polimerowe z wybranymi przeciwjonami: heksacyjanożelazowym (Fe(CN)63-/4-), chlorkowym (Cl-) i polistyrenosulfonowym (PSS-). Materiały w postaci cienkich filmów otrzymano na elektrodzie szklanej pokrytej tlenkiem indowo-cynowym. Widma...
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Active Site Architecture and Reaction Mechanism Determination of Cold Adapted beta-D-galactosidase from Arthrobacter sp. 32cB
PublicationArthbetaDG is a dimeric, cold-adapted beta-D-galactosidase that exhibits high hydrolytic and transglycosylation activity. A series of crystal structures of its wild form, as well as its ArthbetaDG_E441Q mutein complexes with ligands were obtained in order to describe the mode of its action. The ArthbetaDG_E441Q mutein is an inactive form of the enzyme designed to enable observation of enzyme interaction with its substrate. The...
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Właściwości katalityczne i biomedyczne związków zawierających jony rutenu(II) oraz rutenu(III)
PublicationRuthenium complexes appear in scientific publications mainly as catalysts in the olefins metathesis process. In this review, we want to indicate the research niche regarding the use of ruthenium(II) and ruthenium(III) complexes in other catalytic processes, i.e. polymerization or epoxidation of olefins and depolymerization. We would like to combine the catalytic properties of ruthenium(II,III) complex compounds with their biomedical...
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Metals and metal-binding ligands in wine: Analytical challenges in identification.
PublicationBackground Due to important role of metals in the vinification process as well as their impact on the human health, their content in this alcoholic beverage has been extensively studied by many researchers. It is already known that speciation of metals determines their toxicity and bioavailability as well as influences their activity. Understanding the chemistry and knowing the structures of metal complexes could have relevant...
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Reactivity of Diimido Complexes of Molybdenum and Tungsten towards Lithium Derivatives of Diphosphanes and Triphosphanes
PublicationThe reaction of R2P–P(SiMe3)Li (R = tBu, iPr) with the diimido molybdenum complex [(ArN)2MoCl2·dme] (Ar = 2,6-iPr2C6H3; dme = 1,2-dimethoxyethane) yielded the side-oncoordinated phosphanylphosphinidene anionic complexes [(2,6-iPr2C6H3N)2Mo(Cl)(η2-P=PR2)]– (7Mo, 8Mo). The thermal decomposition of [(2,6-iPr2C6H3N)2M(Cl)(η2-P=PR2)]–[M = Mo (7Mo), W (8W)] to [(2,6-iPr2C6H3N)2M(Cl)(1,2-η-tBu2P=P–PtBu2)] [M = Mo (3Mo), W (3W)] was investigated...
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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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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublicationWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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Biomimetic zinc(II) and cobalt(II) complexes with tri-tert-butoxysilanethiolate and imidazole ligands - structural and spectroscopic studies.
PublicationNowe heteroleptyczne kompleksy tri-tert-butoksysilanotiolanowe Zn(II) i Co(II) z dodatkowymi ligandami imidazolowymi zostały scharakteryzowane strukturalnie i spektralnie. Otrzymano kompleksy o różnych centrach koordynacji w zależności od ligandów imidazolowych. Dla jonów Co(II)otrzymano kompleksy o rdzeniach: NOS2 (z cząsteczką metanolu jako O-donorowy ligand) w związku 2', NO2S2 w 2'', N2S2 w 1, zaś w przypadku jonów Zn(II):...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Determination of long-chain aldehydes using a novel quartz crystal microbalance sensor based on a biomimetic peptide
PublicationThere is an increasingly popular trend aimed at improvement of fundamental metrological parameters of sensors via implementation of materials mimicking biological olfactory systems. This study presents investigation on usefulness of the peptide mimicking HarmOBP7 region as a receptor element of the piezoelectric sensor for selective analysis of long-chain aldehydes. Identification of odorant binding proteins creates new possibilities...
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublicationEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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Intercalation complex of imidazoacridinone C-1311, a potential anticancer drug, with DNA helix d(CGATCG)2: stereostructural studies by 2D NMR spectroscopy.
PublicationImidazoacridinone C-1311 (Symadex®) is a powerful antitumor agent, which successfully made its way through the Phase I clinical trials and has been recommended for Phase II few a years ago. It has been shown experimentally that during the initial stage of its action C-1311 forms a relatively stable intercalation complex with DNA, yet it has shown no base-sequence specificity while binding to DNA. In this paper, the d(CGATCG)2:C-1311...
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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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N-doped carbon nanospheres as selective fluorescent probes for mercury detection in contaminated aqueous media: chemistry, fluorescence probing, cell line patterning, and liver tissue interaction
PublicationA precise nano-scale biosensor was developed here to detect Hg2+ in aqueous media. Nitrogen-doped carbon nanospheres (NCS) created from the pyrolysis of melamine–formaldehyde resin were characterized by FESEM, XRD, Raman spectra, EDS, PL, UV–vis spectra, and N2 adsorption–desorption, and were used as a highly selective and sensitive probe for detecting Hg2+ in aqueous media. The sensitivity of NCS to Hg2+ was evaluated by photoluminescence...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublicationF1-ATPase is a motor protein that couples the rotation of its rotary γ subunit with ATP synthesis or hydrolysis. Single-molecule experiments indicate that nucleotide binding and release events occur almost simultaneously during the synthesis cycle, allowing the energy gain due to spontaneous binding of ADP to one catalytic β subunit to be directly harnessed for driving the release of ATP from another rather than being dissipated...
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Analiza strukturalna silanotiolanów : wpływ centrów kwasowych na zmiany w układzie wiązań SI-O-C oraz SI-S grupy sialkoksysilanotiolanowej w ciele stałym / J. Chojnacki.
PublicationW pracy przedstawiono wyniki badań strukturalnych silanotiolanów metali. Wyniki pochodzące z rentgenowskiej analizy strukturalnej zostały zinterpretowane w oparciu o rezultaty obliczeń kwantowo-mechanicznych. Wyznaczono 46 nowych struktur rentgenowskich silanotiolanów i przeanalizowano je łącznie z wynikami badań strukturalnych innych autorów. Zebrano i usystematyzowano wyniki rentgenowskiej analizy strukturalnej dla wszystkich...
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Mechanochemical Energy Transduction during the Main Rotary Step in the Synthesis Cycle of F1-ATPase
PublicationF1-ATPase is a highly efficient molecular motor that can synthesize ATP driven by a mechanical torque. Its ability to function reversibly in either direction requires tight mechanochemical coupling between the catalytic domain and the rotating central shaft, as well as temporal control of substrate binding and product release. Despite great efforts and significant progress, the molecular details of this synchronized and fine-tuned...
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The role of glucuronidation in drug resistance
PublicationThe final therapeutic effect of a drug candidate, which is directed to a specific molecular target strongly depends on its absorption, distribution, metabolism and excretion (ADME). The disruption of at least one element of ADME may result in serious drug resistance. In this work we described the role of one element of this resistance: phase II metabolism with UDP-glucuronosyltransferases (UGTs). UGT function is the transformation...
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Crystal and electronic structures of Ni(II) silanethiolates containing flexible diamine ligands
PublicationFive nickel(II) complexes containing aliphatic diamines and tri-tert-butoxysilanethiolate ligand have been synthesized for the purpose of studying their structural, spectral (IR, UV–Vis, HF EPR) and thermal properties. Complexes (1)–(5) have been prepared in high yield by reactions of [Ni{SSi(OtBu)3}2(NH3)(H2O)] with 1.3-propanediamine (L1), 1,6-hexanediamine (L2), or 1,7-heptanediamine (L3). The X-ray structures were determined...
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Methods for Elucidation of DNA-Anticancer Drug Interactions and Their Applications in the Development of New Drugs
PublicationDNA damaging agents including anthracyclines, camptothecins and platinum drugs are among most frequently used drugs in the chemotherapeutic routine. Due to their relatively low selectivity for cancer cells, administration is associated with adverse side effects, whereas the inherent genotoxicity of these drugs is associated with risk of developing secondary cancers. Development of new drugs, which could be spared of these drawbacks...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublicationWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
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Termodynamika niekowalencyjnego oddziaływania małocząsteczkowych ligandów z dna
PublicationKwasy nukleinowe są jednym z głównych celów biologicznych dla wielu antybiotyków oraz leków przeciwnowotworowych i przeciwwirusowych. Podczas tworzenia nowych farmaceutyków ważna jest dokładna wiedza na temat sposobu wiązania się leku do DNA. Oddziaływanie ligand-DNA można podzielić na dwie grupy: 1. wiązanie kowalencyjne, które często prowadzi do utworzenie trwałych wiązań pomiędzy nićmi DNA, 2. fizykochemiczne wiązanie, które...
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublicationShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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Assestment of the anti-cancer activity of the copper complexes with imidazole and pivalato ligands
PublicationDespite the development of science and technology progress so far there have not been found effective drugs for cancer. Many coordination compounds were investigated due to their antitumor potential. The most known cis-diamminedichloroplatinum(II) is used as anti-cancer therapeutic agent. The copper complexes are the coordination compounds possessing anti-tumour properties. Their capability to kill cancer cells is mainly linked...
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Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] towards selected ketones
PublicationIn this work, we report a new type of reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] (1) towards ketones (BDI* = 2,6-diisopropylphenyl-β-methyldiketiminate ligand). In the reaction of 1 with acetone, cyclopentanone or cyclohexanone, a ketone moiety is inserted into Ti–Pphosphanyl or Ti–Pphosphido bonds to form complexes with a new C–P–P moiety, providing [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2-C(Me)2O}] (2a), [(BDI*)Ti(Cl){η2-OC(Me)2P(SiMe3)-PiPr2}]...
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Muramyl dipeptide-based analogs as potential anticancer compounds: Strategies to improve selectivity, biocompatibility, and efficiency
PublicationAccording to the WHO, cancer is the second leading cause of death in the world. This is an important global problem and a major challenge for researchers who have been trying to find an effective anticancer therapy. A large number of newly discovered compounds do not exert selective cytotoxic activity against tumorigenic cells and have too many side effects. Therefore, research on muramyl dipeptide (MDP) analogs has attracted interest...
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Synthesis of compounds with C-P-P and C=P-P bond systems based on the phospha-Wittig reaction
PublicationA reactivity study of a β-diketiminate titanium(III) phosphanylphosphido complex [MeNacNacTi(Cl){η2-P(SiMe3)-PtBu2}] (1) towards ketones such as benzophenone, 9-fluorenone, acetophenone, cyclopentanone, cyclohexanone and cycloheptanone is reported. The reactions of 1 with aromatic ketones (without α-protons) directly lead to the Ti(III) complex [MeNacNacTi(μ2-Cl)(OSiMe3)] (5) as well as Ti(IV) complexes with the pinacol condensation...
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Green porous benzamide-like nanomembranes for hazardous cations detection, separation, and concentration adjustment
PublicationGreen biomaterials play a crucial role in the diagnosis and treatment of diseases as well as health-related problem-solving. Typically, biocompatibility, biodegradability, and mechanical strength are requirements centered on biomaterial engineering. However, in-hospital therapeutics require an elaborated synthesis of hybrid and complex nanomaterials capable of mimicking cellular behavior. Accumulation of hazardous cations like...
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Topological behavior mimicking ethylene–hexene copolymers using branched lactones and macrolactones
PublicationPolyolefins are of paramount importance in the world of polymers due to their technological and economic potential.1 However, their nonpolar character significantly restricts the compatibility and adhesion properties, which consequently limits their versatility. Moreover, an intensified demand for materials from renewable resources can also become a problematic venture for the current polyolefin industry.2 Although Braskem and...
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Development of biocompatible iron oxide-silicon oxide core-shell nanoparticles as subcellular delivery platform for glucosamine-6-phosphate synthase inhibitors
PublicationIn order to develop the preparation of iron oxide-silica coreshell nanoparticles (CSNPs), thesis deeply explores the cetyltrimethylammonium (CTA+) directed silica coating methods of the oleic-acid capped iron oxide nanoparticles (OA-IONPs) initialized under near-neutral pH conditions. It is demonstrated that the initial alkaline hydrolysis of ethyl acetate in the presence of CTA+ and OA-IONPs induces an unusual ligand exchange...
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Baktericyna o aktywności gronkowcobójczej wytwarzana przez Staphylococcus xylosus - identyfikacja, oczyszczanie oraz wstępna charakterystyka
PublicationCelem badań prowadzonych w ramach realizacji niniejszej pracy była identyfikacja szczepów bakterii z rodzaju Staphylococcus produkujących substancje o działaniu przeciwbakteryjnym, w tym szczególnie bakteriocyny. W trakcie badań przesiewowych, których przedmiotem było 206 szczepów z kolekcji Katedry Technologii Leków i Biochemii Politechniki Gdaoskiej z gatunków Staphylococcus aureus, Staphylococcus epidermidis oraz Staphylococcus...
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Surface-dependent biological potential of spherical silver nanoparticles
Open Research DataThe growing interest in silver nanoparticles (AgNPs) is largely driven by their significant antimicrobial potential. As carriers of reactive silver ions on a nanoscale, AgNPs are considered excellent candidates for specific antibacterial strategies. Numerous scientific studies have highlighted that AgNPs are broad-spectrum antimicrobials, with their...
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Development of Biocompatible Fe3O4@SiO2 Nanoparticles as Subcellular Delivery Platform for Glucosamine-6-phosphate Synthase Inhibitors
PublicationNumerous inhibitors of glucoseamine-6-phophate synthase (GlcN-6-P), the enzyme responsible from catalysis of the first step of metabolic pathway leading to metabolism 5’-diphospho-N-acetyl-D- glucosamine, were reported as effective agents for inhibiting the growth of various fungal pathogens. Among the reported inhibitors,...