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Wyniki wyszukiwania dla: ligandy iminowe
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe 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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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes 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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The role of glucuronidation in drug resistance
PublikacjaThe 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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Mechanochemical Energy Transduction during the Main Rotary Step in the Synthesis Cycle of F1-ATPase
PublikacjaF1-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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Carboxylic acids as efficient corrosion inhibitors of aluminium alloys in alkaline media
PublikacjaThe efficiency of AA5754 aluminium alloy corrosion inhibition achieved with maleic, malic, succinic, tartaric, citric, tricarballylic acids and serine in alkaline environment (pH 11) was examined. Selected corrosion inhibitors are characterized by different numbers and distribution of carbonyl and hydroxyl groups within their molecules. We have proposed and verified a novel approach for determining the adsorption isotherms based...
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Allosteric control of Candida albicans glucosamine-6-phosphate synthase.
PublikacjaPrzedstawiono wyniki badań spektrofluorymetrycznych syntazy GlcN-6-P z Candida albicans oraz enzymu zmutowanego, w którym reszty Trp388 i 690 zostały zamienione na drodze ukierunkowanej mutagenezy na reszty Phe. Metodą spektrofluorymetryczną badano wpływ ligandów: Fru-6-P (substrat), Gln (substrat), UDP-GlcNAc (inhibitor), Glc-6-P (aktywator), DON (analog glutaminy) w odpowiednio dobranych stężeniach. Obecność większości efektorów...
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El empleo en el marco de la transformación digital: Gig Economy vs Open Collaboration ¿dos caras de una misma moneda?
PublikacjaTal y como plantea Pérez [43, 44], estamos viviendo los efectos de una revolución tecnológica ligada al desarrollo de las TICs. Los procesos de innovación, describe, se retroalimentan colectivamente, involucrando diferentes actores (productores, proveedores, distribuidores y consumidores) entrelazados en clústeres o redes dinámicas y complejas. Estos procesos colectivos ayudan a desarrollar e implementar tecnologías y magnifican...
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Imidazoacridinone antitumor agent C-1311 as a selective mechanism- based inactivator of human cytochrome P450 1A2 and 3A4 isoenzymes.
Publikacja5-Diethylaminoethylamino-8-hydroxyimidazoacridinone (C-1311), a promising antitumor agent that is also active against autoimmune diseases, was determined to be a selective inhibitor of the cytochrome P450 (CYP) 1A2 and 3A4 isoenzymes. Therefore, C-1311 might modulate the effectiveness of other drugs used in multidrug therapy. The present work aimed to identify the mechanism of the observed C-1311-mediated inactivation of CYP1A2...
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In-Reactor Polypropylene Functionalization─The Influence of Catalyst Structures and Reaction Conditions on the Catalytic Performance
PublikacjaTo unravel the relationship between silylene-bridged metallocene catalyst structures and polymerization conditions and their effect on the performance in in-reactor functionalization of polypropylene, the behaviors of rac-Me2Si(2-Me-4-Ph-Ind)2ZrCl2/MMAO, rac-Me2Si(Ind)2ZrCl2, rac-Me2Si(2-Me-4-Ph-Ind)2HfCl2, and rac-Me2Si(Ind)2HfCl2 in propylene/aluminum alkyl-passivated 10-undecen-1-ol copolymerization were compared. Kinetic analysis...
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Synthesis, crystal structure and spectroscopic characterization of new anionic iridium(III) complexes and their interaction with biological targets
PublikacjaThe synthesis and characterisation of new anionic iridium(II) complexes (NH4)2[IrCl4(κ2N,N’-H2biim)]2 · 5H2O (1) and ((CH3)2NH2)[IrCl4(κ2N,N’-PyBIm)] · H2O (2) are presented in this article. Spectroscopic methods (1H, 13C and 15N NMR, FTIR, UV-Vis) were used to characterize these new complexes. Solid-state structural analysis (SC-XRD) of complexes 1 and 2 shows a slightly distorted octahedral geometry of Ir(III) ions, which is...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublikacjaDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Molecular basis for the DNA damage induction and anticancer activity of asymmetrically substituted anthrapyridazone PDZ-7
Publikacjanthrapyridazones, imino analogues of anthraquinone, constitute a family of compounds with remarkable anti-cancer activity. To date, over 20 derivatives were studied, of which most displayed nanomolar cytotoxicity towards broad spectrum of cancer cells, including breast, prostate and leukemic ones. BS-154, the most potent derivative, had IC50 values close to 1 nM, however, it was toxic in animal studies. Here, we characterize another...
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A Comparative Study on the Toxicity of Chlorides and Tri-tert-butoxysilanethiolates of Zinc(II), Cadmium(II) and Mercury(II) Towards Candida albicans and Escherichia coli.
PublikacjaMetale przejściowe, czyli cynk, kadm i rtęć należą do XII grupy układu okresowego. Cynk jako element strukturalny białek odgrywa zróżnicowaną rolę biologiczną i jest pierwiastkiem niezbędnym do zachowania funkcji życiowych. W odróżnieniu od niego kadm i rtęć są metalami wykazującymi działanie toksyczne i podejrzanymi o działanie rakotwórcze. Kadm w szkodliwy sposób wpływa na uprawy oraz organizm ludzki. Toksyczne działanie rtęci...
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Solvent residue determination in Uncaria Tomentosa Bark by HS-GC technique
PublikacjaPrzedstawiono wyniki oznaczeń pozostałości rozpuszczalników organicznych w preparacie uzyskanym z kory liany U. Tomentosa, wykorzystywanej do produkcji farmaceutyków i dodatków do żywności. 1,1,2-trichloroeten oraz dichlorometan są powszechnie stosowane do usunięcia z kory kilku grup alkaloidów o znanych właściwościach biologicznych, co umożliwia zbadanie pozostałych jej związków. Ilościowe oznaczanie tych rozpuszcalników jest...
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublikacjaShape 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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Corrosion Inhibition Mechanism and Efficiency Differentiation of Dihydroxybenzene Isomers Towards Aluminum Alloy 5754 in Alkaline Media
PublikacjaThe selection of efficient corrosion inhibitors requires detailed knowledge regarding the interaction mechanism, which depends on the type and amount of functional groups within the inhibitor molecule. The position of functional groups between different isomers is often overlooked, but is no less important, since factors like steric hinderance may significantly affect the adsorption mechanism. In this study, we have presented how...
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Solvothermal growth of {0 0 1} exposed anatase nanosheets and their ability to mineralize organic pollutants. The effect of alcohol type and content on the nucleation and growth of TiO2 nanostructures
PublikacjaHerein, the series of {0 0 1} exposed anatase nanosheets from HF-assisted solvothermal growth synthesis were obtained. The two-dimensional TiO2 were characterized, including both bulk (XRD, DR-UV–Vis, Mott-Schottky) and surface characteristics (N2 sorption, XPS, SEM) with experimental results compiled with Density Functional Theory (DFT) calculations. The effect of alcohol amount and type was studied, demonstrating the crucial...
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Fuzyjne polimerazy DNA – otrzymywanie, charakterystyka i zastosowanie
PublikacjaObecnie reakcje PCR (ang. Polymerase Chain Reaction) wykazują bardzo szerokie zastosowanie w diagnostyce medycznej, biologii molekularnej czy inżynierii genetycznej. Efektywność tych reakcji rozumiana jako wydajność i wierność przeprowadzonej amplifikacji jest nieodłącznie związana ze stosowaną polimerazą DNA i warunkami prowadzenia reakcji PCR. Aby sprostać wymaganiom stawianym przez nowoczesne metody diagnostyczne oraz współczesną...
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Muramyl dipeptide-based analogs as potential anticancer compounds: Strategies to improve selectivity, biocompatibility, and efficiency
PublikacjaAccording 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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Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] towards selected ketones
PublikacjaIn 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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Synthesis of compounds with C-P-P and C=P-P bond systems based on the phospha-Wittig reaction
PublikacjaA 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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Synthesis, structure and properties of novel poly(hydroxyurethane)s obtained by non-isocyanate route
PublikacjaNon-isocyanate polyurethanes (NIPUs) can be synthesized by polyaddition of five-membered bis(cyclic carbonate)s and primary diamines. NIPUs are an alternative for the commonly used (in the form of foams, elastomers, coatings or fibers) in the industry polyurethanes obtained using toxic and moisture sensitive diisocyanates, polyols and low-molecular weight chain extenders. The main aim of this work was to synthesize non-isocyanate...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Development of biocompatible iron oxide-silicon oxide core-shell nanoparticles as subcellular delivery platform for glucosamine-6-phosphate synthase inhibitors
PublikacjaIn 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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Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes
PublikacjaThis work describes a series of iron(II) phosphanylphosphido complexes. These compounds were obtained by reacting lithiated diphosphanes R2PP(SiMe3)Li (R = t-Bu, i-Pr) with an iron(II) β-diketiminate complex, [LFe(μ2-Cl)2Li(DME)2] (1), where DME = 1,2-dimethoxyethane and L = Dippnacnac (β-diketiminate). While the reaction of 1 with t-Bu2PP(SiMe3)Li yields [LFe(η1-Me3SiPPt- Bu2)] (2), that of 1 with equimolar amounts of i-Pr2PP(SiMe3)Li,...
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FUNKCJONALIZOWANIE 2H-TIAZOLO[3,2-α]PIRYDYN-5-(3H)-ONÓW, ALTERNATYWNA ŚCIEŻKA SYNTEZY NOWYCH PILICYDÓW
PublikacjaUropatogenne szczepy Escherichia coli są przyczyną blisko 80% przypadków zakażeń dróg moczowych (ang. UTI- Urinary tract infection). Ponadto, aż 30% odmiedniczkowego zapalenia nerek występującego u ciężarnych kobiet jest spowodowane przez szczepy E.coli Dr+. Szerząca się lekooporność bakterii i trudności w leczeniu UTI wymusiły na środowiskach naukowych poszukiwania nowych związków chemicznych pełniących rolę chemoterapeutyków. Na...
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Baktericyna o aktywności gronkowcobójczej wytwarzana przez Staphylococcus xylosus - identyfikacja, oczyszczanie oraz wstępna charakterystyka
PublikacjaCelem 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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Structural analogues of reactive intermediates as inhibitors of glucosamine-6-phosphate synthase and phosphoglucose isomerase
PublikacjaCentra aktywne izomerazy fosfoglukozowej (PGI) oraz domeny izomerazowej (HPI) syntazy glukozamino-6-fosforanu (GlcN-6-P), wykazują podobieństwo ułożenia przestrzennego kluczowych reszt aminokwasowych, z wyjątkiem reszty Arg272 PGI i reszt Lys603 i Lys485 HPI. Dziesięć pochodnych D-heksitolo-6-P, kwasu 5-fosfoarabonowego i kwasu 6-fosfoglukonowego, strukturalnych analogów cis-enolaminy lub cis-enolanu, przypuszczalnych stanów przejściowych...
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Synteza, właściwości i struktura wybranych pochodnych tiomocznika oraz ich związków kompleksowych z kationami metali o konfiguracji d10
PublikacjaPrzedstawiona rozprawa doktorska poświęcona jest 1-benzoilotiomocznikom i produktom ich reakcji z halogenkami metali o konfiguracji elektronowej d10 (miedziowce na +1 stopniu utlenienia i cynkowce na +2 stopniu utlenienia) ze szczególnym nastawieniem na ich związki kompleksowe. Istota i cel takich badań przedstawione są we wstępie pracy. Na początku części teoretyczno-literaturowej opisane zostały pochodne tiomocznika ze szczególnym...
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Development of Biocompatible Fe3O4@SiO2 Nanoparticles as Subcellular Delivery Platform for Glucosamine-6-phosphate Synthase Inhibitors
PublikacjaNumerous 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,...
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Gender Gap in Parental Leave Intentions: Evidence from 37 Countries
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