SVIBOR - Project code: 1-07-179

MINISTRY OF SCIENCE AND TECHNOLOGY

Strossmayerov trg 4, HR - 10000 ZAGREB
tel.: +385 1 459 44 44, fax: +385 1 459 44 69
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Project code: 1-07-179


Structure-activity relationships of (bio)active molecules


Main researcher: KOJIĆ-PRODIĆ, BISERKA (21602)


Assistants
Type of research: basic
Duration from: 01/01/91. to 12/31/93.
Papers on project (total): 150
Papers on project quoted in Current Contents: 53
Institution name: Institut "Ruđer Bošković", Zagreb (98)
Department/Institute: Department of material science and electronics
Address: Bijenička Cesta 54
City: 10000 - Zagreb, Croatia
Communication
Phone: 385 (0) 1425386
Fax: 385 (0) 1425497
E-mail: kojic olimp.irb.hr
Summary: In structure-activity relationships studies of biologically active molecules and their models, X-ray diffraction methods, molecular modelling including molecular mechanics and dynamics, ab initio calculations, and spectroscopic methods (NMR, IR) have been used. Molecular recognition approach, based on the characteristic structural parameters, particularly of the active site or bioactive conformations, and bioassays have been used in study of biological processes at molecular level. Detail molecular architecture in the crystalline state and solution(particularly conformation) has been used to understand mechanism of chemical and biological reactions of real and model systems. Long-term research has been oriented to study substrate+proteinc complexes and their mode of binding and activity. Systematic analysis of data relevant for QSAR on indole and non-indole auxins is in progress. In the frame of the proposed programme, the research of stricking importance has been related to the amino- and glyco-conjugates and halogenated derivatives of indol-3-ylacetic acid, essential for phytohormone activities, glycosides being constituents of bacterial spore cell walls, natural and synthetic peptides, vitamin C derivatives, and metal complexes which mimic complexation in vivo. In cooperation with Prof. Saenger purine nucleoside phosphorilase 3-D macromolecular structure was determined. Above described interdisciplinary approach has been used in chemical design of novel compounds with predicted properties. The research group has been involved in the international scientific collaboration (USA, The Netherlands, Germany, Austria, Slovenia, Japan). The joint research programme has been extended to seven scientific projects of Ruđer Bošković Institute and Research Institute of PLIVA. It includes the research related to the structural chemistry of novel organic and inorganic compounds of ecological and/or technological relevance, macrocycles of various applications, as well as niobium and tantalum clusters.

Keywords: biocrystallography, X-ray diffraction, X-ray structure analysis, structural molecular biology, structural chemistry, molecular mechanics and dynamics, computer graphics and modelling

Research goals: The main goals of our research are focused to: -understand the biological activity and related mechanisms at molecular level using multidisciplinary and interdisciplinary approaches; -correlation of structure and activity which can be employed in design of novel compounds of predicted properties; - keep scientific competence; - promote M. Sc and Ph. D. students; - contribute to the world scientific information sources-publishing in international journals. The results obtained in structural chemistry of auxins and related proteins or enzymes together with kinetic measurements and bioassays will help to understand the phytohormone activity which is not only essential in plant physiology, but its significance is of economic importance in plant propagation, ochard management, weed control, and, in particular, in genetic manipulatiion of crops. In collaboration with Prof. Katayama from National Industrial Research Institute of Nagoya, Japan, a novel plant growth regulator 4,4,4-trifluoro-3-(indole-3)butyric acid has been studied. Even a small contribution to the scarce knowledge of the bacteria sporulation process (study of the bacteria spore cell wall constituents) will be welcome. Having in mind that spore-forming species as Bacillus and Streptomyces are responsible for the synthesis of most of antibiotics one can estimate the importance of this knowledge in human and veterinary medicine, but also in food production and protection.

COOPERATION - PROJECTS


  1. Name of project: Juelich Use of high-intensity X-ray beams in biocrystallography
    Name of institution: Freie Universitaet Berlin
    City: Berlin, Njemačka

  2. Name of project: CI1*-CT91-0891 Konformacija i molekulska dinamika biološki aktivnih glikozida
    Name of institution: University of Utrecht
    City: Utrecht, Nizozemska

  3. Name of project: Kem. sint. teh. Kristalna i molekularna struktura kao osnova kompjuterskog modeliranja
    Name of institution: Istraživački Institut PLIVA
    City: 10000 - Zagreb, Croatia

  4. Name of project: Juelich Biomolecular Recognition of Halogenated Natural and Synthetic Analogues of Auxin Phytohormone
    Name of institution: European Molecular Biology Laboratory
    City: Hiedelberg, Njemačka

COOPERATION - INSTITUTIONS


  1. Name of institution: Freie Universitaet Berlin, institut fuer Kristallographie
    Type of institution: University/Faculty
    Type of cooperation: Joint project
    City: Berlin, Njemačka

  2. Name of institution: Bijovet center for Biomolecular Research Rijksuniversiteit, Utrecht
    Type of institution: University/Faculty
    Type of cooperation: Joint project
    City: Utrecht, Nizozemska

  3. Name of institution: Istraživački Institut PLIVA
    Type of institution: Economical/Production
    Type of cooperation: Systematic exchange of experts
    City: 10000 - Zagreb, Croatia

  4. Name of institution: European Molecular Biology Laboratory
    Type of institution: International organization
    Type of cooperation: Joint project
    City: Hiedelberg, Njemačka
Other information about the project.
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