Electrostatic contribution to the energy of binding of aromatic ligands with DNA
Research output: Contribution to journal › Research article › Contributed › peer-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 language | English |
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Pages (from-to) | 680-690 |
Number of pages | 11 |
Journal | Biopolymers |
Volume | 89 |
Issue number | 8 |
Publication status | Published - Aug 2008 |
Peer-reviewed | Yes |
External IDs
PubMed | 18351582 |
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ORCID | /0000-0002-2335-0260/work/142246484 |
Keywords
ASJC Scopus subject areas
Keywords
- Drug-DNA interactions, Electrostatic energy, NLPB method