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
2011
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Predicting pKa values of substituted phenols from atomic charges.
Year: 2011, type: Conference abstract
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QSPR modeling – algorithms, challenges and IT solutions
Year: 2011, type: Conference abstract
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Selectivity among Two Lectins: Probing the Effect of Topology, Multivalency and Flexibility of “Clicked” Multivalent Glycoclusters
Chemistry - A European Journal, year: 2011, volume: 17, edition: 7, DOI
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Structure and function of lectins from Burkholderia cenocepacia - similar, yet different
Year: 2011, type: Conference abstract
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Structure and specificity of a blood group oligosaccharide specific lectin from Aspergillus fumigatus
Year: 2011, type: Conference abstract
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Thermodynamics behind CV-IIL binding of saccharides
Year: 2011, type: Conference abstract
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Virtual screening and in silico design of novel inhibitors of bacterial lectins
Year: 2011, type: Conference abstract
2010
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Aspergillus fumigatus as a pathogen - role of surface interacting molecules
Year: 2010, type: Conference abstract
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Aspergillus fumigatus lectins - how to stay in touch
Year: 2010, type: Conference abstract
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Computational study of lectin-carbohydrate interactions
Year: 2010, type: Conference abstract