Electronic Structures of LNA Phosphorothioate Oligonucleotides

Henrik G. Bohr, Irene Shim, Cy Stein, Henrik Ørum, Henrik F. Hansen, Troels Koch

Research output: Contribution to journalJournal articleResearchpeer-review

470 Downloads (Pure)


Important oligonucleotides in anti-sense research have been investigated in silico and experimentally. This involves quantum mechanical (QM) calculations and chromatography experiments on locked nucleic acid (LNA) phosphorothioate (PS) oligonucleotides. iso-potential electrostatic surfaces are essential in this study and have been calculated from the wave functions derived from the QM calculations that provide binding information and other properties of these molecules. The QM calculations give details of the electronic structures in terms of e.g., energy and bonding, which make them distinguish or differentiate between the individual PS diastereoisomers determined by the position of sulfur atoms. Rules are derived from the electronic calculations of these molecules and include the effects of the phosphorothioate chirality and formation of electrostatic potential surfaces. Physical and electrochemical descriptors of the PS oligonucleotides are compared to the experiments in which chiral states on these molecules can be distinguished. The calculations demonstrate that electronic structure, electrostatic potential, and topology are highly sensitive to single PS configuration changes and can give a lead to understanding the activity of the molecules.
Original languageEnglish
JournalMolecular Therapy-Nucleic Acids
Pages (from-to)428-441
Publication statusPublished - 2017

Bibliographical note

This is an open access article under the CC BY-NC-ND license.


  • LNA phosphorothioate
  • DNA/LNA oligonucleotide
  • Diastereoisomers
  • Hartree-Fock calculations
  • Iso-potential surface
  • Anion chromatograms


Dive into the research topics of 'Electronic Structures of LNA Phosphorothioate Oligonucleotides'. Together they form a unique fingerprint.

Cite this