Electrostatic contribution to the energy of complexation of aromatic antitumor antibiotics with DNA
Keywords:
aromatic antitumor antibiotics, electrostatic contribution to the energy of complexation, nonlinear Poisson-Boltzmann equationAbstract
The study of electrostatic interactions during the complexation of actinomycin D, daunomycin, novatron, and nogalamycin with oligonucleotide duplexes containing from 4 to 16 base pairs was carried out. The analysis of the main components of electrostatic energy is carried out. The influence of the length of the DNA double helix on the energy of electrostatic interactions has been studied.It was shown that the calculation results for DNA duplexes with 8 and more base pairs are in good agreement with each other. A correlation was established between changes in the values of the angle of helical rotation and electrostatic interactions during intercalation unwinding of the insertion site, as well as a change in the electrostatic energy of interactions in the DNA duplex, similar for all antibiotics. In the same time intermolecular electrostatic interactions of neutral actinomycin D and novanthrone molecules with DNA oligomers differ significantly from those for DNA binding of positively charged daunomycin and nogalamycin. It has been shown that, in general, electrostatic interactions prevent the complexation of all four considered anti-tumor antibiotics with DNA.
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