Molecular structure of dextran sulphate sodium in aqueous environment

Miao Yu, Hayley Every, W. Jiskoot, Geert-Jan Witkamp, Wim Buijs

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)

Abstract

Here we propose a 3D-molecular structural model for dextran sulphate sodium (DSS) in a neutral aqueous environment based on the results of a molecular modelling study. The DSS structure is dominated by the stereochemistry of the 1,6-linked α-glucose units and the presence of two sulphate groups on each α-glucose unit. The structure of DSS can be best described as a helix with various patterns of di-sulphate substitution on the glucose rings. The presence of a side chain does not alter the 3D-structure of the linear main chain much, but affects the overall spatial dimension of the polymer. The simulated polymers have a diameter similar to or in some cases even larger than model α-hemolysin nano-pores for macromolecule transport in many biological processes, indicating a size-limited translocation through such pores. All results of the molecular modelling study are in line with previously reported experimental data. This study establishes the three-dimensional structure of DSS and summarizes the spatial dimension of the polymer, serving as the basis for a better understanding on the molecular level of DSS-involved electrostatic interaction processes with biological components like proteins and cell pores.
Original languageEnglish
Pages (from-to)320-329
JournalJournal of Molecular Structure
Volume1156
DOIs
Publication statusPublished - 2018

Keywords

  • Molecular modelling
  • Molecular mechanics
  • α-1,6-d-glucose polymer
  • Helix

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