Search results for: NMR
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part I: studies in water
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X-ray diffraction and high-resolution NMR spectroscopy of methyl 3azido-2,3-dideoxy-ŕD-lyxo-hexopyranoside
PublicationOpisano strukturę 3-azydo-2,3 dideoksy-ŕ-d-lykso-heksopiranozydu metylu na podstawie danych otrzymanych przy pomocy rentgenowskiej analizy strukturalnej oraz wysokorozdzielczej spektroskopii magnetycznego rezonansu jądrowego. Przedyskutowano również wpływ pierścieniowego atomu tlenu na wartości stałych sprężeń atomów wodoru przy atomach C6 i C1 pierścienia 2-deoksy-D-lyksooraz-D-ksylo-heksopiranozydów.
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Local Conformation and Cocrystallization Phenomena in Renewable Diaminoisoidide-Based Polyamides Studied by FT-IR, Solid State NMR, and WAXD
PublicationBiobased polyamides synthesized from diaminoisoidide (DAII), 1,4-diaminobutane, and sebacic acid are investigated by FT-IR, 13C{1H} magic-angle spinning/cross-polarization (CP/MAS) NMR spectroscopy, and WAXD. Their molecular conformation and mobility undergo distinct changes as a function of temperature and diaminoisoidide content in the compositions. The presence of randomly distributed diaminoisoidide (DAII) in the polyamides...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Chemical Characteristics and Thermal Oxidative Stability of Novel Cold-Pressed Oil Blends: GC, LF NMR, and DSC Studies
PublicationPlant oils contain a high content of unsaturated fatty acids. Studies of food products have revealed a considerable disproportion in the ratio of ω6 to ω3. This article presents information on the healthful qualities of eight new oil blends that contain a beneficial proportion of ω6 to ω3 fatty acids (5:1), as well as their degradation during heating at 170 and 200 °C. The fatty acid profile was analyzed by gas chromatography (GC),...
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IR–Raman, NMR and density functional methods in the examination of tautomerism and features of N-methyl substituted 9-acridinamine derivatives
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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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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part II: studies in the SDS micelle
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Potent antidiuretic agonists, deamino-vasopressin and desmopressin, and theirinversoanalogs: NMR structure and interactions with micellar and liposomic models of cell membrane
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Influence of bulky 3,3′-diphenylalanine enantiomers replacing position 2 of AVP analogues on their conformations: NMR and molecular modeling studies
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Badanie mieszanek łoju wołowego z ciekłym i uwodornionym olejem rzepakowym przy użyciu metod DSC i NMR.
PublicationBadano właściwości fizyczne mieszanek łoju wołowego z uwodornionym i ciekłym olejem rzepakowym o różnym składzie procentowym, wykorzystując metodę skaningowej kalorymetrii różnicowej (DSC) oraz metodę pulsacyjnego NMR. Analizowane tłuszcze przed oznaczeniem zawartości fazy stałej termostatowano w różny sposób. Takie same etapy termostatowania zastosowano przed wyznaczeniem krzywych topnienia metodą DSC.
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Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies
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Structural elucidation of transmembrane transporter protein bilitranslocase: Conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublicationIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Ensemble fits of restrained peptides’ conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3
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Influence of Leu5 configuration on the equilibrium constants of complexes of [Leu]-enkephalin with β-cyclodextrin studied by fluorescence spectroscopy, microcalorimetry and 1H NMR spectroscopy
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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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NMR studies of new arginine vasopressin analogs modified with α-2-indanylglycine enantiomers at position 2 bound to sodium dodecyl sulfate micelles
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The Arctic mutation alters helix length and type in the 11–28 β-amyloid peptide monomer—CD, NMR and MD studies in an SDS micelle
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A strong preference for the TA/TA dinucleotide step discovered for an acridine-based, potent antitumor dsDNA intercalator, C-1305: NMR-driven structural and sequence-specificity studies
PublicationTriazoloacridinone C-1305, a potent antitumor agent recommended for Phase I clinical trials, exhibits high activity towards a wide range of experimental colon carcinomas, in many cases associated with complete tumor regression. C-1305 is a well-established dsDNA intercalator, yet no information on its mode of binding into DNA is available to date. Herein, we present the NMR-driven and MD-refined reconstruction of the 3D structures...
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Synthesis, crystal structure, and high-resolution NMR spectroscopy of methyl 3-azido-2,3-dideoxy-4,6-di-O-p-tolylsulfonyl-α-D-xylo-hexopyranoside
PublicationOpisano syntezę 3-azydo-2,3-dideoksy-4,6-di-O-p-toluenosulfonylo- i 6-O-p-toluenosulfonylo-alfa-D-ksylo-heksopiranozydów. Dla obu związków i ich prekursorów wykonano wysokorozdzielczą spektroskopię 1H i 13C NMR. Strukturę tytułowego związku określono metodą rentgenowskiej analizy strukturalnej. W pracy dyskutuje się wpływ grup ochronnych przy atomach tlenu na przesunięcia chemiczne sąsiadujących atomów w węglowej i protonowej spektroskopii...
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Badania struktury chemicznej (metodami FTIR i NMR) oraz własności termicznych (metodą DSC) materiałów i ustalenie rodzaju tworzywa sztucznego - Numer umowy: 032257
PublicationPrzeprowadzono badania struktury chemicznej (metodami 1H NMR oraz FTIR) oraz własności termicznych (metodą DSC) materiałów pobranych z dostarczonych obiektów i ustalono typ tworzywa sztucznego z jakiego zostały wykonane dostarczone obiekty.
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Synthesis, the crystal structure, and high-resolution NMR spectroscopy of methyl 4-O-acetyl-3-azido-2,3,6-trideoxy-6-iodo-ŕ-D-arabino-hexopyranoside
PublicationW wyniku wieloetapowej syntezy otrzymano glikozyd metylowy 4-O-acetylo-3-azydo-2,3,6-trideoksy-6-jodo-ŕ-D-arabino-heksopyranozy. Związek wykazuje konformację 4C1, co wykazano na podstawie wysokorozdzielczej spektroskopii1H i 13C NMR oraz rentgenowskiej analizy strukturalnej monokryształu. W pracy scharakteryzowano również 7 nowych związków otrzymanych jako produkty pośrednie i uboczne.
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Conformational solution studies of the SDS micelle-bound 11-28 fragment of two Alzheimer's β-amyloid variants (E22K and A21G) using CD, NMR, and MD techniques
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π-Indenyl substituted zirconium compounds containing terminal bondedphosphanylphosphido ligands [Ind2Zr(Cl){(Me3Si)P-PR2-jP1}]. Synthesis,X-ray analysis and NMR studies
PublicationPraca prezentuję reakcję kompleksów indenylowych cyrkonu z solami litowymi difosfanów o ogólnym wzorze R2P-P(SiMe3)Li, gdzie R = tBu, Et2N, iPr2N. W wyniku tych reakcji otrzymano 3 nowe kompleksy fosfanylofosfidowe.Otrzymane nowe kompleksy zbadano przy pomocy technik rentgenowskiej analizy strukturalnej i NMR.Dichloro-bis(indenyl)zirconium(IV) reacts with lithium derivatives of diphosphanes R2P-P(SiMe3)Li (R = tBu, Et2N, iPr2N)...
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Conformational Studies of [11è12(CN4)]ScyII and [15è16(CN4)]ScyII? Two Scyliorhinin II Analogues by means of 2D NMR Spectroscopy and Theoretical Methods
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π-Indenyl substituted zirconium compounds containing terminal bonded phosphanylphosphido ligands [Ind2Zr(Cl){(Me3Si)P–PR2-κP1}]. Synthesis, X-ray analysis and NMR studies
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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
PublicationImidazoacridinone 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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In vitro enzyme kinetics and NMR-based product elucidation for glutathione S-conjugation of the anticancer unsymmetrical bisacridine C-2028 in liver microsomes and cytosol: major role of glutathione S-transferase M1-1 isoenzyme
PublicationThis work is the next step in studying the interplay between C-2028 (anticancer-active unsymmetrical bisacridine developed in our group) and the glutathione S-transferase/glutathione (GST/GSH) system. Here, we analyzed the concentration- and pH-dependent GSH conjugation of C-2028 in rat liver microsomes and cytosol. We also applied three recombinant human GST isoenzymes, which altered expression was found in various tumors. The...
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Spektrometr NMR
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The Co-Culture of Staphylococcal Biofilm and Fibroblast Cell Line: The Correlation of Biological Phenomena with Metabolic NMR1 Footprint
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Badania oddziaływań pochodnych akrydyny oraz niesymetrycznych pochodnych bisakrydynowych z kwasami nukleinowymi metodami spektroskopii NMR
ProjectsProject realized in Department of Pharmaceutical Technology and Biochemistry from 2017-10-03
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Andrzej Okuniewski dr inż.
PeopleEducation 2010-2014: Department of Inorganic Chemistry, Faculty of Chemistry, Gdańsk University of TechnologyPhD in chemical sciences (chemical sciences - chemistry, inorganic chemistry) 2009-2010: Faculty of Chemistry, Gdańsk University of TechnologyMaster of Chemistry (applied chemistry) 2005-2009: Faculty of Chemistry, Gdańsk University of Technologychemical engineer (applied chemistry) 2002-2005: II High School Władysław Pniewski...
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Tadeusz Połoński prof. dr hab. inż.
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Letter to the Editor: Complete resonance assignments of the 'donor-strand' AfaD: The afimbrial invasin from Diffusely Adherent E. coli.
PublicationUstalono strukturę NMR rekombiantowego białka AfaD-dsc. Uzyskane wyniki są podstawą do badań rentgenograficznych struktury białek AfaD/DraD.
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Monosaccharides as Potential Chiral Probes for the Determination of the Absolute Configuration of Secondary Alcohols
PublicationHerein, a new method for the elucidation of the absolute configuration of chiral secondary alcohols is proposed. This method is an alternative for a widely used approach reported by Mosher and Dale and similar methods that are based on the 1H NMR shift (δ) changes of protons that are attached to the substituents of the oxymethine carbon atom. The presented method is not based on tracking the chemical shift changes and utilizes...
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Flavonoids from Pseudotsuga menziesii
PublicationFour O-acetylated flavonol glycosides, new in the plant kingdom, were isolated from the needles of Pseudotsuga menziesii. Their structures were established by 1D and 2D NMR and MS data.
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MBS ITNE 2023/24
e-Learning CoursesZadaniem kursu jest wspomaganie nauczania przedmiotu Medody Badań Strukturalnych. Podstawowe zagadnienia poruszane podczas kursu to analiza widm 1H NMR, 13C NMR, IR , MS.
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The structure of nystatin A2
PublicationBudowa chemiczna składnika kompleksu nystatyn (nystatyny A2) została ustalona na podstawie analizy estru metylowego N-acetylonystatyny A2 przy pomocy metod spektroskopowych UV, MS i NMR. Widmo UV wskazało obecność w badanym związku chromoforu tetraenowego. Ciężar cząsteczkowy ustalono jako 909 j.m. na postawie analizy MS z wykorzystaniem techniki FAB, co pozwoliło wydedukować skład elementarny nystatyny A2 jako C47H75NO16. Analizy...
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Synthesis, structure and properties of novel poly(hydroxyurethane)s obtained by non-isocyanate route
PublicationNon-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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SYNTHESIS OF PHOSPHORUS TACRINE ANALOGUES AS A NEW POTENTIAL ANTI-ALZHEIMER’S DISEASE AGENTS
PublicationA series of novel phosphorus tacrine derivatives was obtained in three steps, including synthesis of 9-chlorotacrine, connection of 9-chlorotacrine with hexamethylenediamine, 1,8-diaminooctane and 1,12-diaminododecane linkers and reaction of obtained tacrine diamine analogues with corresponding acid ester to give nine tacrine organophosphorus compounds. All of the obtained final structures were characterized by 1H NMR, 13C NMR,...
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Isolation and structure elucidation of phenolic compounds from Cyclopiasubternata Vogel (honeybush) intact plant and in vitro cultures
PublicationZ materiału roślinnego i hodowli tkankowych Cyclopia subternata Vogel (miodokrzew) wyizolowano i zidentyfikowano matodami NMR i MS 10 związków. m.in. z grupy flawonów i glikozydów izoflawonów. 6 z nich po raz pierwszy wykryto w tym gatunku roślin.
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The structure of levorin A3, a minor component of levorin complex
PublicationBudowa chemiczna składnika kompleksu leworyn, leworyny A3, została ustalona na podstawie analizy z wykorzystaniem metod spektroskopowych UV, MS i NMR metoksykarbonylometyloamido pochodnej leworyny A3. Widmo UV wskazało obecność chromoforu heptaenowego. Ciężar cząsteczkowy leworyny A3 ustalono jako 1110 j.m. za pomocą spektrometrii masowej z wykorzystaniem techniki FAB, co po uwzględnieniu uwarunkowań biogenetycznych pozwoliło wydedukować...
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Agnieszka Potęga dr inż.
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Metody Badań Strukturalnych
e-Learning CoursesI. Podstawy spektroskopii – promieniowanie elektromagnetyczne, poziomy energetyczne w cząsteczce, absorpcja promieniowania, kształt linii, reguły wyboru, zastosowanie transformacji Fouriera w spektroskopii. II. Widma NMR – właściwości magnetyczne jąder atomowych, podstawy fizyczne metody NMR, przesunięcie chemiczne, sprzężenie spinowo-spinowe, anizotropia magnetyczna grup, interpretacja widm 1H NMR, układy spinowe, zależność...
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A novel nucleotide found in human erythrocytes, 4-pyridone-3-carboxamide-1-beta-D-ribonucleoside triphosphate
PublicationZidentyfikowano nowy, nieznany nukleotyd, występujący w erytrocytach osób chorych na przewlekłą niewydolność nerek, w stężeniu porównywalnym do zawartości ATP. Nukleotyd ten wyizolowano chromatograficznie, a jego strukturę określono jako trójfosforan 4-piridono-3-karboksyamido-1-b-D-rybonukleozydu, na podstawie danych spektralnych UV, MS, IR i NMR.
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The stereostructure of candicidin D.
PublicationThe candicidin D stereostructure was established based on NMR studies including DQF-COSY, ROESY, HSQC and HMBC experiments. The relative configurations of the candicidin D stereogenic centers were assigned as the following: 9R*, 11S*, 13S*, 15R*, 17S*, 18R*, 19S*, 21R*, 36S*, 37R*, 38S*, 40S* and 41S*. The geometry of the heptaene chromophore was defined as 22E, 24E, 26Z, 28Z, 30E, 32E and 34E.
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Isolation of xanthone and benzophenone derivatives from Cyclopia genistoides (L.) Vent. (honeybush) and their pro-apoptotic activity on synoviocytes from patients with rheumatoid arthritis
PublicationA fast and efficient method for the isolation of the C-glucosidated xanthones mangiferin and isomangiferin from the South-African plant Cyclopia genistoides was developed for the first time. Two benzophenone derivatives: 3-C-β-glucosides of maclurin and iriflophenone, were isolated from C. genistoides extracts using semi-preparative. The structures of the compounds were determined by 1D and 2D NMR experiments and/or LC-DAD-ESI–MS.
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublicationThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...