Partition of thermodynamic energies of drug-DNA complexation

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

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

OriginalspracheEnglisch
Seiten (von - bis)773-790
Seitenumfang18
FachzeitschriftBiopolymers
Jahrgang91
Ausgabenummer9
PublikationsstatusVeröffentlicht - 2009
Peer-Review-StatusJa

Externe IDs

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

Schlagworte

Schlagwörter

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