Partition of thermodynamic energies of drug-DNA complexation.
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?"
Kostjukov
V V
VV
Department of Physics, Sevastopol National Technical University, Sevastopol, 99053 Crimea, Ukraine.
Khomytova
N M
NM
Evstigneev
M P
MP
D003198:Computer Simulation; D004247:DNA / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D008024:Ligands; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism; D055672:Static Electricity; D013816:Thermodynamics
D008024:Ligands; D004364:Pharmaceutical Preparations; D004247:DNA