ABOUT

The laboratory focuses on supramolecular systems comprising chemically modified cyclodextrin (CD) host macrocycles (hollow oligomeric carbohydrates) and various bioactive or photoactive guest molecules, as well as on the structure of biological macromolecules. The aim is to unravel the structural elements that dictate key properties of such systems using NMR spectroscopy in solution and X-ray crystallography in the solid state. The laboratory also has strong expertise in cyclodextrin chemistry and in macromolecular crystallization.

Main objectives are the a) determination of structure and intermolecular interactions of supramolecular systems, b) development of CD-based multimodal drug transport and release systems and the study of their photophysical and biological properties, c) development of macromolecular crystallization methods and d) crystal structure analysis of medically important biological macromolecules and their complexes.

Main Scientific Directions:

  • Cyclodextrin (CD) chemistry: the group specializes in regioselective chemical modifications of natural CDs to afford derivatives of higher aqueous solubility, longer host cavity, increased guest specificity and self-assembly properties to nanoparticles. The derivatives are intended for numerous nano bio applications such as cell membrane crossing, drug transport, antibacterial activity, metal binding, photo/chemotoxic effects.
  • Structure and interactions in solution and crystalline state: the final properties of the designed CD hosts in complex with selected guest molecules, depend on the structure and the developed interactions. Therefore, we focus on issues such as supramolecular assembly in the solid state and in solution, complexation modes and stoichiometries, guest recognition, enantioselectivity/enantiospecificity, inclusion binding equilibria and release studies. Moreover, for photoactive guest molecules, we investigate how encapsulation in CDs controls and regulates their photophysical properties in aqueous solution, such as absorption,  fluorescence, photostability, intracellular localization and effect on cell lines under irradiation, and photoswitching behavior.
  • Structural analysis of biological macro­molecules: Knowledge of the structure of biological macromolecules can explain their function, reveal mechanisms and pathways in the cells and be eventually applied, e.g. to improve the design of drugs. Structures solved include several 2[4Fe4S] ferredoxins from pathogenic bacteria, the Endoplasmic Reticulum aminopeptidase ERAP2 and the insulin-regulated aminopeptidase IRAP that participate in the regulation of the immune response, and the corresponding structures with rationally designed inhibitors.
  • New crystallization methodology for biological macromolecules: Crystallization is a complex, multi-parametric process which is poorly understood and controlled. The group is developing novel methodology as well as striving for a better understanding of macromolecular crystallogenesis, including research into substances and materials promoting the heterogeneous nucleation of crystals, and the use of phase diagrams, Genetic Algorithms and calorimetry for optimization and prediction of crystallization conditions.

Moreover, the laboratory is also committed to education and training of graduate students and post-doctoral fellows in interdisciplinary research ranging from organic synthesis to structure determination by X-ray crystallography in the crystalline state and by NMR spectroscopy in solution.

Figure 1. Representative examples of research activities: (a) β-cyclodextrin structure, amenable to regioselective chemical modifications (b) structure of the inclusion complex between per-(O-methyl)-β-cyclodextrin and the pheromone of dacus oleae (c) crystal structure (ribbon representation) of endoplasmic reticulum aminopeptidase (ERAP2) protein (d) crystals of human macrophage Migration Inhibiting Factor grown in the presence of Molecularly Imprinted Polymers (MIPs).

Cyclodextrin Chemistry: designed derivatives for bio- and nano-bio- applications

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Structure, intermolecular interactions and properties of host-guest complexes

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Crystallography of macromolecules

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Crystallization methods

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Oryx Nano robot for screening and optimisation of crystallisation conditions

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Rigaku Rotating anode X-ray source and image plate detector

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BRUKER Avance III 250 MHz NMR spectrometer

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BRUKER Avance 500 MHz NMR spectrometer

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Faculty of Medicine, Imperial College London, Prof. N.E. Chayen

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Institute of Physical Chemistry, Bulgarian Academy of Science, Prof. Chr. Nanev

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Department of Chemistry, University of Manchester, Prof. J.R. Helliwell

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Department of Chemistry, University of Athens, Assoc. Profs. E. Stratikos and D. Georgiadis

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Centre for Molecular Biophysics, CNRS-Orléans, Dr. M. Boudvillain

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Department of Biochemistry, Department of Molecular Biosciences, Univ. of Texas at Austin, USA, Asst. Prof. D.A.I. Mavridou

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Department of Physics, University of Surrey, Dr. R. Sear

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Faculty of Pharmacy, University of Iceland, Prof. Th. Loftsson

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Department of Chemistry and Molecular Biology, University of Gothenburg, Profs M. Ericson, A. Farewell

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Department of Radiation Biology, Oslo University Hospital, Prof. K. Berg, Dr. T. Theodossiou

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CarboHyde, Hungary, Dr. M. Malanga

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Microbiology Department, HelleniC Pasteur Institute, Dr. V. Miriagou

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Department of Chemistry, University of Crete, Prof. A. Coutsolelos

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CNRS, Lyon, UMR 5223, Dr. C. Ladaviere

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Department of Biology, The Catholic University of America, Assoc. Prof. E. Nestorovich

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Department of Chemistry, Faculty of Natural Sciences, Imperial College London, Prof. M. Shaffer

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Department of Nutrition-Dietetics, Harokopio University of Athens, Prof. V. Karathanos

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Biomolecular Physics Laboratory, INRASTES, NCSRD, Dr. G. Nounesis

Structural Studies of Biomolecules and Pharmaceuticals, IBA, NCSRD, Dr. M. Pelecanou

Molecular Computational Chemistry, INN, NCSRD, Dr. Lazarou

Materials for Nanolithography and Organic Electronics, INN, NCSRD, Dr. Vasilopoulou

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