CENTAR ZA NMR NMR CENTER
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1 Godišnji izvještaj Instituta "Ruñer Bošković" CENTAR ZA NMR NMR CENTER V.d. voditelj: mr. sc. Željko Marinić Tel , zmarinic@irb.hr Voditelj (napomena): Do voditelj Centra bio je dr. sc. Dražen Vikić-Topić. Ustroj centra: Centar za NMR, mr. sc. Željko Marinić, voditelj centra Program rada: Centar za nuklearnu magnetsku rezonanciju (NMR) osnovan je u studenom godine kao posebna jedinica Instituta "Ruñer Bošković", te predstavlja nacionalni laboratorij za NMR. Centar provodi znanstveno-istraživačku, znanstveno-uslužnu i stručnu djelatnost, tehnološka i primijenjena istraživanja, te obrazovno-nastavnu djelatnost iz područja spektroskopije NMR u kemiji i fizici, bioznanostima i biotehnologiji. Centar za NMR je laboratorij otvorenog tipa koji pored znanstvenika s Instituta "Ruñer Bošković" koriste znanstvenici i istraživači sa Sveučilišta, industrije i drugih institucija iz cijele Hrvatske i iz inozemstva, a posjećuju ga često školske i studentske grupe. Centar je učestvovao u istraživanjima lijeka Sumameda, a i danas surañuje s farmaceutskim kompanijama Plivom d.d. i Belupom d.d. Uz vlastita znanstvena, tehnološka i primijenjena istraživanja, Centar za NMR surañuje na tridesetak projekata s više stotina znanstvenika, istraživača, novaka i ostalih korisnika većinom (dvadesetšest projekata) s Instituta "Ruñer Bošković", kao i sa Sveučilišta u Zagrebu, Splitu, Osijeku i Rijeci, a takoñer i putem ugovora s industrijom. Djelatnost Centra provodi se u okviru Nacionalnog znanstvenoistraživačkog programa i meñunarodnih projekata te tehnoloških i primijenjenih projekata. Oprema Centra za NMR sastoji se od dva spektrometra NMR tvrtke Bruker: AV600 (magnet 14T) i AV300 (magnet 7T). Još jedan spektrometar NMR tvrtke Varian tipa Gemini 300 (magnet 7T) nalazi se u podružnici Centra za NMR na Farmaceutsko-biokemijskom fakultetu Sveučilišta u Zagrebu. Research programme: Center for Nuclear Magnetic Resonance (NMR), the only academic NMR facility in Croatia, was founded in November 2003 as an independent unit of the Ruñer Bošković Institute. The Center performs scientific research and scientific service as well as an educational and professional support for the scientists and researchers of the Ruñer Bošković Institute (RBI) and scientists and students from the Universities of Zagreb, Rijeka, Split and Osijek, as well as scientists and researchers from governmental institutions and pharmaceutical industry. Research work at the NMR Center includes different topics in organic, inorganic, bioorganic, pharmaceutical chemistry and biotechnology. Theoretical calculations of molecular structures and NMR spectral parameters are carried out in order to support the experimental measurements. Investigations of natural compounds and photochemistry products are also in progress. In addition, the Center is involved in undergraduate and graduate studies of the Universities of Zagreb and Osijek. The research also includes the application of the following equipment at RBI: Bruker Avance 300 and 600 MHz NMR spectrometers. The subsidiary of NMR Center, located at the Faculty of
2 406 Godišnji izvještaj Instituta "Ruñer Bošković" Pharmacy and Biochemistry of the University of Zagreb, uses Varian Gemini 300 MHz NMR spectrometer. Znanstvenoistraživački projekti MZOŠ-a i njihovi voditelji NUKLEARNA MAGNETSKA REZONANCIJA I PRORAČUNI BIOORGANSKIH MOLEKULA, Dražen Vikić-Topić STRUKTURA I ELEKTRIČNA RELAKSACIJA U STAKLIMA I STAKLO-KERAMICI od Vidi Zavod za fiziku materijala Oznaka: NUKLEARNA MAGNETSKA REZONANCIJA I PRORAČUNI BIOORGANSKIH MOLEKULA NUCLEAR MAGNETIC RESONANCE AND CALCULATIONS OF BIOORGANIC MOLECULES Voditelj projekta: dr. sc. Dražen Vikić-Topić Tel vikic@irb.hr Suradnici Paško Konjevoda, magistar med. znanosti, znanstveni novak u suradničkom zvanju asistenta (od ) Željko Marinić, magistar kem. znanosti, stručni suradnik Dejan Plavšić, doktor kem. znanosti, znanstveni savjetnik od (na projektu od ) Vilko Smrečki, doktor kem. znanosti, znanstveni suradnik Dražen Vikić-Topić, doktor kem. znanosti, znanstveni savjetnik (mirovanje radnog odnosa) Kristina Wolšperger, magistrica kem. znanosti, stručna suradnica Tehnički suradnici Boris Sokač Program rada i rezultati na projektu: Pripremljen je niz bioorganskih molekula (fluorokinolonski antibiotici, gentisamidi, sulfonilcitozinski derivati, Schiffove baze fenilnaftildiimina, salicilidenanilina, pirolidon-hidroksamske kiseline, njihovi izotopomeri s deuterijem, te njihovi kompleksi s raznim metalima) za koje je poznato da imaju farmakološko djelovanje. Struktura molekula u otopinama utvrñena je pomoću spektroskopije NMR, dok je spojevima u čvrstom stanju kristalna i molekulska struktura odreñena pomoću rendgenske difrakcijske analize. Isto tako pripremljeni su kratki aktivni peptidi s pet, sedam i trinaest aminokiselina, te njihovi komplementari radi proučavanja "sens-antisens" interakcija, kao i interakcija sa spomenutim bioorganskim molekulama pomoću metoda NMR i MS, te računskim
3 Godišnji izvještaj Instituta "Ruñer Bošković" metodama i modeliranjem. Provedeno je istraživanje citoprotektivnih učinaka kratkih peptida, pri čemu je potvrñena njihova farmakološka aktivnost i potencijalna primjena u liječenju inflamatornih i imunološki posredovanih bolesti. U tijeku je potvrñivanje pretpostavke da su "sens-antisens" interakcije odgovorne za farmakološko djelovanje malih fragmenata peptida. Rezultati istraživanja na projektu objavljeni su u 7 znanstvenih radova u CC časopisima, 1 stručnom radu u CC časopisu, dok je za 4 znanstvena rada u CC časopisima postupak objavljivanja u tijeku (od toga su 2 rada već prihvaćena za objavljivanje). Suradnici na projektu održali su 1 pozvano predavanje na meñunarodnom inozemnom znanstvenom skupu, te prikazali rezultate istraživanja putem 11 postera ili usmenih priopćenja na 7 meñunarodnih znanstvenih skupova. U okviru projekta dovršen je 1 diplomski i 1 magistarski rad. Research programme and results: A series of bioorganic molecules (fluoroquinolone antibiotics, gentisamides, sulphonylcytosine derivatives, Schiff bases of phenylnaphtyldiimines, salicylideneanilines, pyrolidon-hydroxam acids, their deuterium labelled isotopomers and their metal complexes) showing pharmacological activity have been prepared. Molecular structures in solutions have been determined by NMR spectroscopy, while for compounds in solid state by X-ray crystallographic analysis. Short active peptides containing five, six and thirteen aminoacids have also been prepared, in order to study their interactions to earlier mentioned bioorganic molecules and "sense-antisense" interactions using methods of NMR spectroscopy and mass spectrometry, as well as chemical calculation and modelling. The investigation of cytoprotective effects of short peptide fragments have been performed, that corroborated their pharmacological activity and potential application in treatment of inflammatory and immunologically mediated diseases. A confirmation of the assumption that "sense-antisense" interactions are responsible for pharmacological function of short peptide fragments, is in progress. The results of the project investigation are published in 7 scientific papers in journals indexed in Current Contents (CC), 1 professional paper in CC journal, while 4 scientific papers are submitted to CC journals (two of them already accepted for publication). Project collaborators have held one invited lecture at international scientific conference and have presented their results by 11 posters or oral contributions at 7 international scientific conferences. One master of science and one diploma work have been completed in the framework of the project. PRILOZI Znanstveni i pregledni radovi objavljeni u časopisima koji su indeksirani u Current Contents-u 1. Diudea, M.V.; Nagy, C.L.; Silaghi-Dumitrescu, I.; Graovac, Ante; Janežić, D.; Vikić-Topić, Dražen. Periodic cages. // Journal of chemical information and modeling. 45 (2005),2; Jerković, Igor; Mastelić, Josip; Blažević, Ivica; Šindler-Kulyk, Marija; Vikić-Topić, Dražen. Characterization of acetylated O-glucofuranosides: direct glucosylation of volatile alcohols from unprotected glucose. // Croatica chemica acta. 78 (2005); Kašnar-Šamprec, Jelena; Glavaš-Obrovac, Ljubica; Pavlak, Marina; Mihaljević, Ivica; Mrljak, Vladimir; Štambuk, Nikola; Konjevoda, Paško; Žinić, Biserka. Synthesis, spectroscopic characterization and biological activity of N-1-sulfonylcytosine derivatives. // Croatica chemica acta. 78 (2005), 2; Pavan, Josip; Štambuk, Nikola; Ćurković, Tihomir; Konjevoda, Paško; Pavan-Jukić, Doroteja; Gotovac, Marta; Karaman, Ksenija. Effectiveness of latanoprost (Xalatan TM) monotherapy in newly discovered and previously medicamentously treated primary open angle glaucoma patients. // Collegium antropologicum. 29 (2005), 1; Plavšić, Dejan; Vukičević, Damir; Randić, Milan. On canonical numbering of carbon atoms in fullerenes: C60 buckminsterfullerene. // Croatica chemica acta. 78 (2005), 4;
4 408 Godišnji izvještaj Instituta "Ruñer Bošković" Randić, Milan; Lerš, Nella; Plavšić, Dejan; Basak, Subhash C.; Balaban, Alexandru T. Fourcolor map representation of DNA or RNA sequences and their numerical characterization. // Chemical physics letters. 407 (2005), 1-3; Randić, Milan; Lerš, Nella; Vukičević, Damir; Plavšić, Dejan; Basak, Subhash; Gute, Brian. Canonical labeling of proteome maps. // Journal of proteome research. 4 (2005), 4; Steindl, Christian; Schäffer, Christina; Smrečki, Vilko; Messner, Paul; Müller Norbert. The secondary cell wall polymer of Geobacillus tepidamans GS5-97(T): structure of different glycoforms. // Carbohydrate research. 340 (2005), 14; Sychrovsky, Vladimir; Mueller, Norbert; Schneider, Bohdan; Smrečki, Vilko; Špirko, Vladimir; Šponer, Jiri; Trantirek, Lukaš. Sugar pucker modulates the cross-correlated relaxation rates across the glycosidic bond in DNA. // Journal of the American Chemical Society. 127 (2005), 42; Škorić, Irena; Basarić, Nikola; Marinić, Željko; Višnjevac, Aleksandar; Kojić-Prodić, Biserka; Šindler-Kulyk, Marija. Synthesis and photochemistry of b, b'-di(2-furyl) substituted o- divinylbenzenes. Intra- and/or intermolecular cycloaddition as an effect of annelation. // Chemistry : a European journal. 11 (2005), 2; Šoškić, Milan; Plavšić, Dejan. Modeling the octanol-water partition coefficients by an optimized molecular connectivity index. // Journal of chemical information and modeling. 45 (2005), 4; Štambuk, Nikola; Konjevoda, Paško; Boban-Blagaić, Alenka; Pokrić, Biserka. Molecular Recognition Theory of the complementary (antisense) peptide interactions. // Theory in biosciences. 123 (2005), 4; Tješić Drinković, Duška; Tješić Drinković, Dorian; Štambuk, Nikola; Konjevoda, Paško; Votava Raić, Ana; Vinković, Marijana; Vikić-Topić, Dražen. Alpha-melanocyte stimulating hormone reduces colonic damage in rat model of inflammatory bowel disease. // Croatica chemica acta. 78 (2005), 4; Tješić-Drinković, Dorian; Štambuk, Nikola; Tješić-Drinković, Duška; Konjevoda, Paško; Gotovac, Nikola; Ćurković, Tihomir; Votava-Raić, Ana. Met-enkephalin effects on histamineinduced bronchoconstriction in guinea pigs. // Collegium antropologicum. 29 (2005), 2; Ostali radovi objavljeni u časopisima 1. Graovac, Ante; Pokrić, Biserka; Vikić-Topić, Dražen. 19 th Dubrovnik International Course & Conference MATH/CHEM/COMP Dubrovnik June 21-26, Foreword. // Croatica chemica acta. 78 (2005), 2; Randić, Milan; Vikić-Topić, Dražen; Graovac, Ante; Lerš, Nella; Plavšić, Dejan. Novel graphical and numerical representations of DNA. // Periodicum biologorum. 107 (2005), 4; Magistarski radovi 1. Wolsperger Danilovski, Kristina. NMR studij intramolekularnog ureñenja i samoudruživanja u organogelovima. Zagreb : Prirodoslovno-matematički fakultet, , 101 str, voditelji: Vikić- Topić, Dražen; Žinić, Mladen. Diplomski radovi 1. Marušić, Marina. Spektroskopsko ispitivanje i karakterizacija soli fluorokinolonskih antibiotika. Zagreb : Farmaceutsko-biokemijski fakultet, , 65 str, voditelj: Jadrijević-Mladar Takač, Milena.
5 Godišnji izvještaj Instituta "Ruñer Bošković" Kolokviji i seminari održani u Institutu "Ruñer Bošković" Smrečki, Vilko: Mogućnosti programa "Gaussian" za provoñenje kvantno-kemijskih računa, Seminar Centra za NMR, Kolokviji i seminari održani u drugim ustanovama Smrečki, Vilko: Theoretical simulation of conformational influence on NMR chemical shift anisotropy, Institut für Organische Chemie, Johannes Kepler Universität Linz, Linz, Austrija, Smrečki, Vilko: DFT calculation of conformational influence on NMR chemical shielding anisotropy, Institut für Organische Chemie, Johannes Kepler Universität Linz, Linz, Austrija, Sudjelovanja na kongresima REGIONALNO SREČANJE BIOFIZIKOV 2005, REGIONAL BIOPHYSICS MEETING 2005 Terme Zreče, Slovenija, Kveder, M.; Marinić, Ž.; Kriško A.; Vikić-Topić, D.; Pifat, G. The magnetic resonance study of human LDL, poster 20 th NMR VALTICE, CENTRAL EUROPEAN NMR DISCUSSION GROUPS Valtice, Češka, Sychrovsky, V.; Müller, N.; Schneider, B.; Smrečki, V.; Spirko, V.; Sponer, J.; Trantirek, L. Sugar pucker modulates the cross-correlated relaxation rates across the glycosidic bond in DNA, usmeno priopćenje 14 th INTERNATIONAL SYMPOSIUM "SPECTROSCOPY IN THEORY AND PRACTICE" Nova Gorica, Slovenija, Sudionici: Smrečki, V. Smrečki, V.; Mueller, N. Theoretical simulation of conformational influence on NMR chemical shielding anisotropy, pozvano predavanje XIX. HRVATSKI SKUP KEMIČARA I KEMIJSKIH INŽENJERA Opatija, Hrvatska, Sudionici: Marinić, Ž.; Vikić-Topić, D.; Vinković, M. Vinković, M.; Gazić, I.; Landek, G.; Vinković, V. NMR-studije mehanizma kiralnog prepoznavanja, poster Škorić, I.; Flegar, I.; Marinić, Ž.; Šindler-Kulyk, M. Sinteza i fotokemija arilnih i heteroarilnih analoga 2, 3-distirilfurana, poster
6 410 Godišnji izvještaj Instituta "Ruñer Bošković" Popović, Z.; Pavlović, G.; Kukovec, B.-M.; Vinković, M.; Vikić-Topić, D. Kompleksi kadmija i žive(ii) s 3- i 6-hidroksipikolinskom kiselinom, poster Butković, K.; Vidaković, D.; Marinić, Ž.; Šindler-Kulyk, M. Termičke i fotokemijske reakcije stilbenilsidnona, poster TREĆI HRVATSKI KONGRES FARMACIJE S MEðUNARODNIM SUDJELOVANJEM Cavtat, Hrvatska, Sudionici: Vikić-Topić, D. Vikić-Topić, D.; Jadrijević-Mladar Takač, M.; Pejov, Lj. NMR i teorijska ispitivanja norfloksacina, poster MATH/CHEM/COMP 2005: THE 20 th DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES Dubrovnik, Hrvatska, Sudionici: Smrečki, V. Schoefberger, W.; Smrečki, V.; Mueller N. Software implementation for covariance NMR spectroscopic investigations, poster EUROMAR 2005 MAGNETIC RESONANCE MEETING Veldhoven, Nizozemska, Smrečki, V.; Mueller, N. DFT calculations of CSA tensors in model peptides : dependence on secondary structure, usmeno priopćenje 20 th INTERNATIONAL CONGRESS OF HETEROCYCLIC CHEMISTRY Palermo, Italija, Butković, K.; Marinić, Ž.; Šindler-Kulyk, M. Intramolecular 1, 3-dipolar cycloadditions of the new sydnone derivatives, poster 4. WORKSHOP COST D22, PROTEIN-LIPID INTERACTIONS Dubrovnik, Hrvatska, Kveder, M.; Marinić, Ž.; Kriško A.; Vikić-Topić, D.; Pifat, G. Lipid-Protein interactions in human plasma LDL evidenced by magnetic resonance, poster
7 Godišnji izvještaj Instituta "Ruñer Bošković" Posjeti inozemnih stručnjaka Institutu "Ruñer Bošković" Norbert Müller, Johannes Keppler Universität Linz, Linz, Austrija, , i Wolfgang Schoefberger, Johannes Keppler Universität Linz, Linz, Austrija, i Gerhardt Zukerstaeter, Johannes Keppler Universität Linz, Linz, Austrija, Znanstveni skupovi u organizaciji Instituta "Ruñer Bošković" THE 20 th DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES - MATH/CHEM/COMP 2005 (zajedno s Interuniverzitetskim centrom u Dubrovniku, Sveučilištem u Zagrebu, Sveučilištem u Splitu, Meñunarodnim društvom za matematičku kemiju i Meñunarodnim društvom za teorijsku kemijsku fiziku) Dubrovnik, Hrvatska, Dodiplomska i poslijediplomska nastava Dodiplomska nastava TOKSIKOLOŠKA KEMIJSKA ANALIZA Visoka zdravstvena škola, Zagreb Voditelj(i): Vikić-Topić, Dražen Predavač(i): Vikić-Topić, Dražen Poslijediplomska nastava MODELIRANJE I PROTEINSKE STRUKTURE I FUNKCIJE: PRIMJENA U BIOMEDICINI Medicinski fakultet, Sveučilište u Zagrebu, Zagreb Voditelj(i): Štambuk, Nikola Predavač(i): Vikić-Topić, Dražen; Štambuk, Nikola; Konjevoda, Paško PRIMJENA SPEKTROSKOPIJE NMR U ODREðIVANJU STRUKTURE I DINAMIKE ORGANSKIH I BIOORGANSKIH MOLEKULA Organska kemija, Prirodoslovno-matematički fakultet, Sveučilište u Zagrebu, Zagreb Voditelj(i): Vikić-Topić, Dražen Predavač(i): Vikić-Topić, Dražen SPEKTROSKOPSKE METODE STRUKTURNE ANALIZE Analitička kemija, Prirodoslovno-matematički fakultet, Sveučilište u Zagrebu, Zagreb Voditelj(i): Srzić, Dunja; Vikić-Topić, Dražen Predavač(i): Srzić, Dunja; Vikić-Topić, Dražen SPEKTROSKOPSKE METODE Poslijediplomski interdisciplinarni sveučilišni znanstveni studij Zaštita prirode i okoliša, Sveučilište Josipa Jurja Strossmayera, Osijek Voditelj(i): Vikić-Topić, Dražen; Baranović, Goran Predavač(i): Vikić-Topić, Dražen; Baranović, Goran
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