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
2012
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Substrate Assisted Catalytic Mechanism of O GlcNAc Transferase Discovered by Quantum Mechanics/Molecular Mechanics Investigation
J. Am. Chem. Soc., year: 2012, volume: 134, edition: 37, DOI
2011
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ANALYTICAL ULTRACENTRIFUGATION AS AN EFFECTIVE TOOL FOR IDENTIFICATION OF PROTEIN OLIGOMERIC STATE
Year: 2011, type: Conference abstract
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Burkholderia cenocepacia BC2L-C Is a Super Lectin with Dual Specificity and Proinflammatory Activity
PLoS Pathogens, year: 2011, volume: 7, edition: 9, DOI
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Comparison of protein structural motifs – challenges and algorithms. Improved approach and case studies
Year: 2011, type: Conference abstract
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Docking study of matrix metalloproteinase inhibitors
Year: 2011, type: Conference abstract
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Fast and Accurate calculation of Lectin/Saccharide Binding Free Energy
Year: 2011, type: Conference abstract
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Fast methods of atomic charge calculation: the Electronegativity Equalization Method for proteins.
Year: 2011, type: Conference abstract
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Host cell recognition by carbohydrate-binding proteins from human pathogens
Year: 2011, type: Conference abstract
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New pH dependent lectin from bioluminescent bacterium Photorhabdus luminescens
Year: 2011, type: Conference abstract
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Predicting pK(a) values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes
Journal of Chemical Information and Modeling, year: 2011, volume: 51, edition: 8