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Conformational analysis of heparin epoxide: molecular mechanics computations

✍ Scribed by D.R. Ferro; J. Gajdoš; M. Ragazzi; F. Ungarelli; S. Piani

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
757 KB
Volume
277
Category
Article
ISSN
0008-6215

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✦ Synopsis

The conformation of models of the epoxy-derivative of the glycosaminoglycan heparin has been studied by molecular mechanics calculations using a MM2-1ike force field extended with parameters for the oxirane ring. Two dimers, two trimers and several higher homologs modeling heparin epoxide were investigated, assuming the preferred 5H o ring form of 2,3-anhydro-a-Lguluronic acid residue. Two-dimensional (~0; q,) maps of dimers showed the location of the energetically preferred conformers. Starting from the most stable dimer conformers, structures of trimers and other oligomers were derived and optimized, with an exhaustive search of the preferred sidechain conformers. The effect of solvation on conformation was analyzed using a continuum model of solvent. The present calculations indicate a significant flexibility of the heparin epoxide chain.

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