Document Detail

Conformational behavior of chondroitin and chondroitin sulfate in relation to their physical properties as inferred by molecular modeling.
MedLine Citation:
PMID:  12717719     Owner:  NLM     Status:  MEDLINE    
Chondroitin and chondroitin sulfates belong to the family of glycosaminoglycans. They are most widely distributed in animal tissues, where they are involved in structural functions and in cell-cell communication. Their basic structures consist of a disaccharidic repeating unit of beta-D-glucuronic acid (GlcA) and 2-acetamido-2-deoxy-beta-D-galactose (GalNAc), this latter being sulfated at different positions. Molecular mechanics has been applied to calculate the adiabatic energy maps for each of the constituting disaccharides of chondroitin, chondroitin 4-sulfate, and chondroitin 6-sulfate using the MM3 force field. Based on these maps, higher levels of structural organization have been simulated. On one hand, the disordered state is studied through a Metropolis-based algorithm; the resulting chains present a behavior of semirigid polymers, with an order of stiffness: chondroitin 4-sulfate > chondroitin > chondroitin 6-sulfate. On the other hand, the exploration of the stable ordered forms leads to numerous helical conformations of comparable energies. Several of these conformations correspond to the experimentally observed ones. The ability of coordination with cations has also been explored, resulting in a preferential stereospecificity for calcium ions when compared to sodium ions.
Miguel A Rodríguez-Carvajal; Anne Imberty; Serge Pérez
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Biopolymers     Volume:  69     ISSN:  0006-3525     ISO Abbreviation:  Biopolymers     Publication Date:  2003 May 
Date Detail:
Created Date:  2003-04-28     Completed Date:  2003-07-02     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  0372525     Medline TA:  Biopolymers     Country:  United States    
Other Details:
Languages:  eng     Pagination:  15-28     Citation Subset:  IM    
Copyright Information:
Copyright 2003 Wiley Periodicals, Inc.
Centre de Recherches sur les Macromolécules Végétales, CNRS, Grenoble, France.
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MeSH Terms
Carbohydrate Conformation
Carbohydrate Sequence
Chondroitin / chemistry*
Chondroitin Sulfates / chemistry*
Disaccharides / chemistry
Models, Molecular
Molecular Sequence Data
Oligosaccharides / chemistry
Reg. No./Substance:
0/Disaccharides; 0/Oligosaccharides; 9007-27-6/Chondroitin; 9007-28-7/Chondroitin Sulfates

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