Project information
Design of Carbohydrates and Glycomimetics as Antibacterial and Antiviral Drugs
- Project Identification
- ME08008
- Project Period
- 3/2008 - 12/2012
- Investor / Pogramme / Project type
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Ministry of Education, Youth and Sports of the CR
- Programme KONTAKT (ME+MEB)
- Research and Development Programme KONTAKT (ME)
- MU Faculty or unit
- Central European Institute of Technology
- Keywords
- lectins; pathogens; biomolecular interactions; X-ray structure; docking; molecular modelling
The goals and expected results of the proposed project are directed to the field of studies on lectins from pathogens that are involved in the host cell recognition and binding, which may further result in invasion. In the first period of the research, we will focus our attention on bacterial lectins, mostly those from opportunistic pathogens, which are dangerous mainly for immunocompromised patients. In the second period, we will extend our studies also on viruses. Our goals will be not only to characterize the above interaction from the structure and function point of view, but mainly to design molecules that will “inhibit” these lectins and will, therefore, exhibit pharmacological effects. Within this direction, the main tool will be theoretical methods, essentially docking and sophisticated database search in libraries of existing compounds. Also in silico methods development within this direction will be included.
Publications
Total number of publications: 47
2009
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Electronegativity Equalization Method - Fast Method For Charge Calculation
Year: 2009, type: Conference abstract
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Importance of oligomerisation on Pseudomonas aeruginosa Lectin-II binding affinity. In silico and in vitro mutagenesis.
Journal of Molecular Modeling, year: 2009, volume: 15, edition: 6
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Novel fucose binding lectin domain from the human pathogen Bukholderia cenocepacia
Glycoconjugate Journal, year: 2009
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Pa-IIl-Like Lectins In Human Pathogen Burkholderia Cenocepacia
15th Europian Carbohydrate Symposium, year: 2009
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Solvation Energy Calculation Based on Electronegativity Equalization Method's (EEM) Charges, Internal Coordinate Mechanics's (ICM) Charges and Charges Based on Partition Coefficients
Year: 2009, type: Conference abstract
2008
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Software news and updates: Electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme
Journal of Computational Chemistry, year: 2008, volume: 2009, edition: 30
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Surface plasmon resonance as an efficient tool in lectin research
XXI. biochemický sjezd, program, sborník přednášek a posterů, year: 2008