原创力文档structure of sulfated monosaccharides studied by quantum chemical methods硫酸单糖结构研究了量子化学方法.pdfVIP
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structure of sulfated monosaccharides studied by quantum chemical methods硫酸单糖结构研究了量子化学方法
Molecules 2003, 8, 770-779
molecules
ISSN 1420-3049
Structure of Sulfated Monosaccharides Studied by Quantum
Chemical Methods.
Eva Scholtzová 1,*, Pavel Mach 1 and Miloš Hricovíni 2
1 Institute of Inorganic Chemistry of Slovak Academy of Sciences, D˙bravsk· cesta 9, Bratislava,
Slovak Republic, SK-845 36. Tel. (2)59410-457, Fax (2)59410-444.
2 Chemical Institute of Slovak Academy of Sciences, D˙bravsk· cesta 9, Bratislava, Slovak Republic,
SK-845 36.
* Author to whom correspondence should be addressed; e-mail: uacheva@savba.sk
Received: 21 May 2003; in revised form: 15 October 2003 / Accepted: 20 October 2003 / Published:
15 November 2003
Abstract: Ab initio and DFT analysis have been used to study of geometry of sulfated
monosaccharides GlcN,6-SO3- and IdoA 2-SO3- in solvent. The computed low
conformational barrier between the interconverting conformers of the IdoA 2-SO3- residue is
in agreement with experimental data.
Keywords: Sulfated monosaccharides; structure; ab initio; DFT; solvent.
Introduction
Modeling of biologically active saccharides aims to understand the molecular details of their
biological functions. Sulfated saccharides, owing to their structural peculiarities, are among those
saccharide derivatives that are most difficult to model. These difficulties are due to the presence of
numerous negatively charged sulfate groups that vary in position in oligo- and polysaccharide chains
and that influence the conformation of the monosaccharide units and the glycosidic linkages. Heparin
is probably the best known sulfated sacc
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