Insights on the conformational properties of hyaluronic acid by using NMR residual dipolar couplings and MD simulations
| Autor: | Maria Morando, Serge Pérez, Jesús Jiménez-Barbero, F. Javier Cañada, Alba Silipo, Valentina Gargiulo, Cristina De Castro, Anne Imberty, Alessandra Nurisso, Michelangelo Parrilli |
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| Přispěvatelé: | inconnu, Inconnu, Centre de Recherches sur les Macromolécules Végétales (CERMAV), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Gargiulo, V, Morando, Ma, Silipo, Alba, Nurisso, A, Pérez, S, Imberty, A, Cañada, Fj, Parrilli, Michelangelo, Jiménez Barbero, J, DE CASTRO, Cristina |
| Rok vydání: | 2010 |
| Předmět: |
Models
Molecular Molecular model Molecular Sequence Data Molecular Dynamics Simulation Crystallography X-Ray 010402 general chemistry 01 natural sciences Biochemistry 03 medical and health sciences Molecular dynamics Adjuvants Immunologic Computational chemistry Carbohydrate Conformation Water environment Molecule Hyaluronic Acid Spectroscopy Nuclear Magnetic Resonance Biomolecular Conformational isomerism ComputingMilieux_MISCELLANEOUS 030304 developmental biology 0303 health sciences Chemistry 0104 chemical sciences Carbohydrate Sequence Residual dipolar coupling Helix |
| Zdroj: | Glycobiology Glycobiology, Oxford University Press (OUP), 2010, pp.1208-1216 |
| ISSN: | 1460-2423 0959-6658 |
| Popis: | The conformational features of hyaluronic acid, a key polysaccharide with important biological properties, have been determined through the combined used of nuclear magnetic resonance (NMR) spectroscopy and molecular modeling techniques. A decasaccharide fragment of sodium hyaluronate (HA) was submitted to 3.5 ns of molecular dynamics in explicit water environment form. The same decasaccharide was prepared by hyaluronidase digestion for the experimental study. The approach consisted in the measurements of NMR residual dipolar coupling (RDC) which were used to filter the molecular dynamics data by retaining those structures which were in agreement with the experimental observations. Further analysis of the new conformer ensemble (HA(RDC)) and clustering the molecules with respect to their overall length led to seven representative structures, which were described in terms of their secondary motifs, namely the best fitting helix geometry. As a result, this protocol permitted the assessment that hyaluronic acid can adopt two different arrangements, which can be described by a three- or four-folded left-handed helix, with a higher occurrence of the first one. |
| Databáze: | OpenAIRE |
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