THEORETICAL INVESTIGATION OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS

KOZMON, Stanislav, Radek MATUŠKA, Vojtěch SPIWOK and Jaroslav KOČA. THEORETICAL INVESTIGATION OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS. In 16th European Carbohydrate Symposium (EUROCARB 16); Sorrento. 2011.

Basic information

• Original name: THEORETICAL INVESTIGATION OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS
• Authors: KOZMON, Stanislav (703 Slovakia, guarantor, belonging to the institution), Radek MATUŠKA (203 Czech Republic, belonging to the institution), Vojtěch SPIWOK (203 Czech Republic) and Jaroslav KOČA (203 Czech Republic, belonging to the institution).
• Edition: 16th European Carbohydrate Symposium (EUROCARB 16); Sorrento, 2011.

Other information

• Original language: English
• Type of outcome: Conference abstract
• Field of Study: 10403 Physical chemistry
• Country of publisher: Italy
• Confidentiality degree: is not subject to a state or trade secret
• RIV identification code: RIV/00216224:14740/11:00049971
• Organization unit: Central European Institute of Technology
• Keywords in English: CARBOHYDRATE; CH/pi INTERACTION; DFT-D
• Tags: rivok

Abstract

Molecular recognition of carbohydrates by proteins plays a key role in many biological processes including immune response, pathogen entry into a cell, cell-cell adhesion and so forth1-5. Recent studies show that key role in protein - saccharide recognition may play dispersive interactions, such as CH/pi interactions of aromatic amino acids with non polar faces of carbohydrates. In this study we present the first systematic computational three-dimensional scan of carbohydrate hydrophobic patches for the ability to interact via CH/pi dispersion interactions. The carbohydrates b-D-glucopyranose, b-D-mannopyranose and a-L-fucopyranose were studied in a complex with a benzene molecule, which served as a model of the CH/pi interaction in carbohydrate/protein complexes. The 3D relaxed scans were performed at the SCC-DFTB-D level with 3 757 grid points for both carbohydrate hydrophobic sides. The interaction energy of all grid points was recalculated at the DFT-D BP/def2-TZVPP level.

Links

• GD301/09/H004, research and development project: Name: Molekulární a strukturní biologie vybraných cytostatik. Od mechanistických studií k chemoterapii rakoviny

Investor: Czech Science Foundation

• LC06030, research and development project: Name: Biomolekulární centrum

Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular centre

• MSM0021622413, plan (intention): Name: Proteiny v metabolismu a při interakci organismů s prostředím

Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment

• 205872, interní kód MU: Name: Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions (Acronym: POSTBIOMIN)

Investor: European Union, Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions, Capacities