Partition of thermodynamic energies of drug-DNA complexation

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

We report a computation methodology, which leads to the ability to partition the Gibb's free energy for the complexation reaction of aromatic drug molecules with DNA. Using this approach, it is now possible to calculate the absolute values of the energy contributions of various physical factors to the DNA binding process, whose summation gives a value that is reasonably close to the experimentally measured Gibb's free energy of binding. Application of the methodology to binding of various aromatic drugs with DNA provides an answer to the question "What forces are the main contributors to the stabilization of aromatic ligand-DNA complexes?"

Details

Original languageEnglish
Pages (from-to)773-790
Number of pages18
JournalBiopolymers
Volume91
Issue number9
Publication statusPublished - 2009
Peer-reviewedYes

External IDs

PubMed 19402145
ORCID /0000-0002-2335-0260/work/142246477

Keywords

Keywords

  • Aromatic intercalator, Drug-DNA complexation, Gibb's free energy, Parsing of the energy