THEORETICAL STUDY OF THE CARBOHYDRATES DISPERSION INTERACTIONS WITH CONDENSED AROMATIC MOIETIES

• Authors: KOZMON Stanislav; MATUŠKA Radek; SPIWOK Vojtěch; KOČA Jaroslav
• Year of publication: 2011
• Type: Conference abstract
• MU Faculty or unit: Central European Institute of Technology
• Description: 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 forth. 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 computational study on the additive properties of the carbohydrate CH/pi dispersion interactions with condensed aromatic moieties. The naphthalene molecule was used as a model for the condensed aromatic system. The carbohydrates b-D-glucopyranose, b-D-mannopyranose and a-L-fucopyranose in complex with naphthalene were prepared. Two types of complexes were prepared. In first group of complexes the carbohydrate is interacting via only the one CH group hydrogen with naphthalene and in the second group via two hydrogen atoms. All possible combinations of the complexes were prepared.

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