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Wyniki wyszukiwania dla: STRUCTURE
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Structured triacylglicerols containing behenic acid: preparation and properties
PublikacjaNiskokaloryczne lipidy strukturyzowane otrzymano na drodze przeestryfikowania właściwego oleju oliwkowego całkowicie uwodornionym wysokoerukowym olejem rzepakowym (TAG/SLHE) oraz na drodze acydolizy oleju oliwkowego kwasem behenowym (TAG/SLB). Reakcje były katalizowane Lipozyme RM IM. Tłuszcz (TAG/SLHE) charakteryzował się wysoką temperaturą topnienia - 45,5 st. C, natomiast tłuszcz (TAG/SLB) miał temperaturę topnienia 37,5 st.C...
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1,3,4-Thiadiazole-based diamides: Synthesis and complexation properties
PublikacjaAromatic diamides, derivative of 2,6-pyridinedicarboxylic acid and isophthalic acid, bearing 1,3,4-thiadiazole residue were prepared with satisfactory yields in conventional procedures and microwave stimulated reactions. X-ray structure of N,N-bis (1,3,4-thiadiazol-2-yl)-2,6-pyridinedicarboxamide (2) DMSO solvate (2DMSO) was described. Selective zinc(II), lanthanum(III), terbium(III) and L-tyrosine recognition was found for N,N-bis(1,3,4-thiadiazol-2-yl)-2,6-pyridinedicarboxamide...
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Copper-based 2D-coordination polymer as catalyst for allylation of aldehydes
PublikacjaA copper-tartrate, [Cu2(Tart)2(H2O)2]·4H2O, was synthesized at room temperature in aqueous media using copper chloride and D-tartaric acid. The compound crystallizes in the monoclinic system P21 space group and was characterized by infrared spectroscopy, thermogravimetry, X-ray powder diffraction and the results are in good agreement with the single crystal...
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublikacjaThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublikacjaA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublikacjaImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublikacjaThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
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Structural analysis and physico-chemical characterization of mononuclear manganese(II) and polynuclear copper(II) complexes with pyridine-based alcohol
PublikacjaTwo novel manganese(II) and copper(II) complexes, mononuclear [Mn(H2O)2(2-(CH2)2OHpy)2](NO3)2 (1) and polynuclear [Cu(SO4)(2-(CH2)2OHpy)2]n (2), based on 2-(hydroxyethyl)pyridine (2-(CH2)2OHpy) were synthesised and fully characterised using X-ray structure analysis as well as spectroscopic, magnetic and thermal methods. Both central metal ions Mn(1) and Cu(1) are coordinated by two N,O-donor 2-(CH2)2OHpy ligands and possess an...
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublikacjaFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
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Structural studies of methyl brevifolincarboxylate in solid state by means of NMR spectroscopy and DFT calculations
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ATR FT-IR H2O spectra of acidic aqueous solutions. Insights about proton hydration
PublikacjaW artykule podjęto próbę ilościowej analizy widm oscylacyjnych H2O w wodnych roztworach kwasów. Widma H2O dostarczają głównie informacji o stanie strukturalnym cząsteczek wody, wynikającym ze sprzężeń oscylatorów w układzie. Są jednak znacznie trudniejsze w interpretacji niż widma HDO. Widma wodnych roztworów kwasów jednoprotonowych (HCl, HClO4, HPF6) zmierzono posługując się spektroskopią FT-IR w technice osłabionego wewnętrznego...
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The bioactivity studies of drug-loaded mesoporous silica-polydimethylsiloxane xerogels using FTIR and SEM/XEDS
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Spectroscopic and quantum chemical study of phthalocyanines with 1,4,7-trioxanonyl moieties
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Synthesis, characterization and photophysical properties of novel 5,7-disubstituted-1,4-diazepine-2,3-dicarbonitriles
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Crystallographic and spectroscopic studies of 5-arylidene-2-amino-imidazol-4-ones
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Crystallographic studies of (Z) and (E) isomers of 2-amino-5-(2-chlorobenzylidene)-1-methyl-1H-imidazol-4(5H)-one
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Experimental and quantum chemical evidences for C–H⋯N hydrogen bonds involving quaternary pyridinium salts and pyridinium ylides
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Deprotonation of N-phenacyl- and N-acetonyl-4-cyanopyridinium halides with 1,4-diazabicyclo[2,2,2]octane
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Kinetic studies of complexation reaction of polyoxaalkyl phosphates with Fe(III) in ethanol
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Kinetics and mechanism of the dehydrohalogenation of Ar2CHCX3 and Ar2CHCHX2 by strong N-bases
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Pyridylmethylsilanes as dicarboxyacid receptors: Experimental and theoretical study
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Proton transfer reaction from some C–H acids to N-bases in polar aprotic solvents
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Studies on the complex formation between lactams and thiolactams of sparteine with copper(II) cation
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NMR study of the complexes of tris(oxaalkyl) borates with SbCl5
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Generation and stability of N-phenacyl-4-R-pyridinium ylides in silicon polypodands
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FTIR and NMR studies of bis(oxaalkyl) sulphates(IV) and their complexes with proton and some metal cations
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Solvent effects for proton transfer reaction from dimethyl(4-nitrophenyl)malonate to cis 1,2-bis(diethylaminomethyl)cyclohexane
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Kinetic and equilibrium studies of the proton and deuteron transfer reaction between bis(2,4-dinitrophenyl)methane and strong nitrogen bases in acetonitrile
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Proton transfer reactions from some diarylcyanomethanes to cis 1,2-bis(diethylaminomethyl)cyclohexane in acetonitrile
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The reaction heats and PM5 semiempirical studies of complexes formed between silicon podand and monovalent cations
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Studies of complexation of metal cations by tris(3,6-dioxaheptyl)amine in solution
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Potentiometric and AM1d studies of silicon podands—silver(I) complexes
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Potentiometric and AM1d studies of silicon and phosphorous podands-silver (I) complexes
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Kinetic and equilibrium studies of the reaction of 2,4-dinitrophenyl-2,4,6-trinitrophenylmethane with cryptands in acetonitrile
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15 N NMR and FTIR studies of 2,4-dinitroanilines and their salts
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B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation
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The reaction heats and PM5 semiempirical studies of complexes formed between silicon podand and Li+ cations
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FTIR, NMR and kinetic studies of proton transfer reactions from nitro-substituted diarylmethanes to N-bases with guanidine character
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Studies of the complex formation between some proton sponges and Cu(II) cations
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The reaction of substituted N-phenacyl-pyridinium bromides in the pyridine ring with DABCO and DBU in water and DMSO. Kinetics and DFT studies
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Potentiometric and AM1d studies of silicon and boron podands—silver (I) complexes
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Proton transfer reactions from NH acid to various N-bases in acetonitrile
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Photophysical and theoretical studies of diphenylacetylene derivatives with restricted rotation
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In the search for experimental and quantumchemical evidence for zwitterionic nature of (2 E )-3-[4-(dimethylamino)phenyl]-2-nitroprop-2-enenitrile – An extreme example of donor–π–acceptor push–pull molecule
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Lattice dynamics of Mg2SiO4
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Synthesis and in silico characterization of artificially phosphorylated glycosaminoglycans
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Theoretical calculation of pKas of phosphoric (V) acidin the polarisable continuum and cluster-continuum models
PublikacjaW pracy oceniono dokładność modelu polaryzowalnego kontinuum (PCM) i mieszanego modelu klaster-kontinuum do przewidywania wartości trzech kolejnych stałych dysocjacji kwasu fosforowego (V). Obliczenia PCM na poziomie MP2/6-31+G(d,p) odtwarzają wartość pierwszego pKa z rozsądną niepewnością, jednak wartości kolejnych pKa obarczone są bardzo dużym błędem, nawet po podniesieniu poziomu teorii do metody zespolonej G3B3. Dopiero obliczenia...
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Conformers and hydrogen bond transformations in N-methylpiperidine betaine 2,4-dinitrophenolate crystals
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
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