Electrostatic contribution to the energy of binding of aromatic ligands with DNA

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

The method of solution of the nonlinear Poisson-Boltzmann equation was used to calculate electrostatic energy of binding of various aromatic ligands with DNA oligomers of different length. Analysis of the electrostatic contribution was made in terms of a two-step DNA binding process: formation of the intercalation cavity and insertion of the ligand. The total electrostatic energy was also partitioned into components: the energy of atom-atom coulombic interactions and the energy of interaction with surrounding water. The results indicate that electrostatic interactions are, as a whole, unfavorable to the intercalation process and that a correct analysis of structure-energy interrelation for Ligand-DNA interactions should only be accomplished at the level of the components rather than at the level of total electrostatic energy.

Details

Original languageEnglish
Pages (from-to)680-690
Number of pages11
JournalBiopolymers
Volume89
Issue number8
Publication statusPublished - Aug 2008
Peer-reviewedYes

External IDs

PubMed 18351582
ORCID /0000-0002-2335-0260/work/142246484

Keywords

Keywords

  • Drug-DNA interactions, Electrostatic energy, NLPB method