energy of intercalation of aromatic heterocyclic ligands into dna and its partition into additive components

Aim. Partition of experimental Gibbs energy of complexation with double-stranded DNA into separate energy components for heterocyclic compounds: fascaplysin, ellipticine, trioxatriangulenum (TOTA), thionine (TH), and phenosafranine (PS). Methods. Molecular modeling (molecular dynamics simulation, quantum-mechanical calculations). Results. The energy contributions from different physical factors were calculated, a comparative analysis was performed. Conclusions. It was shown that the major factors stabilizing the intercalation complexes of aromatic compounds with DNA are hydrophobic and van der Waals interactions. The contributions from electrostatic interactions and hydrogen bonds in total and the entropic factors are energetically unfavorable. Electron transfer from DNA to ligand appears to be unlikely