Science in China Series B: Chemistry

, Volume 43, Issue 5, pp 516–523 | Cite as

Molecular modeling of the binding mode of chiral metal complexes δ- and ∧-[Co(phen)2dppz]3+with B-DNA

  • Yang Pin 
  • Han Daxiong 


Molecular modeling methods have been applied to the structural characterization of the interaction between chiral metal complexes [Co(phen)2dppz]3+ (where phen = 1, 10-phenanthroline, dppz = dipyrido[3,2-a: 2′, 3′ -c]phenazine) and the oligonucleotide (B-DNA fragment). The natures of two kinds of the binding modes, which are currently intense controversy, have been explored. Barton proposed that there is enantio-selective DNA binding by the octahedral complexes and intercalative access by these complexes from the major groove; but Norden suggested that both enantiomers bind extremely strongly to DNA from the minor groove without any noticeable enantio-selectivity. Our results support and extend structural models based upon Norden’s studies, and conflict with Barton’ model.


molecular modeling MM2 forcefield docking B-DNA metal enantiomers 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Pyle, A. M., Rehmann, J. P., Barton, J. K. et al., Mixed-ligand complexes of ruthenium (II): Factors governing binding to DNA, J. Am. Chem. Soc., 1989, 111: 3051.CrossRefGoogle Scholar
  2. 2.
    Cynthia, M. D., Barton, J. K., Structural studies of ∧-and δ-[Ru(phen)2dppz]2+ bound to d(GTCGAC)2: Characterization of enantioselective intercalation, Inorg. Chem., 1997, 36: 33.CrossRefGoogle Scholar
  3. 3.
    Catharina, H., Lincon, P., Norden, B., DNA binding of ∧-and δ-[Ru(phen)2dppz]2+, J. Am. Chem. Soc., 1993, 115: 3448.CrossRefGoogle Scholar
  4. 4.
    Eimer, T., Per, L., Bengt, N., Photophysical evidence that ∧- and δ-[Ru(phen)2dppz]2+ intercalate DNA from the minor groove, J. Am. Chem. Soc., 1997, 119: 239.CrossRefGoogle Scholar
  5. 5.
    Per, L., Bengt, N., DNA binding geometries of ruthenium (II) complexes with 1, 10-phenanthroline and 2, 2′-bipyridine ligands studied with linear dichroism spectroscopy, borderlline cases of intercalation, J. Phys. Chem. B, 1998, 102: 9583.CrossRefGoogle Scholar
  6. 6.
    Arounaguirl, S., Maiva, B. G., Dipyridophenazine complexes of cobalt (III) and nickel (II): DNA-binding and photocleavage, Inorganic Chemistry, 1996, 35: 4267.CrossRefGoogle Scholar
  7. 7.
    Jin, L., Yang, P., Synthesis and DNA binding studies of Co(III) mixed-ligand complex, Polyhedron, 1997, 16(19): 3395.CrossRefGoogle Scholar
  8. 8.
    Santos-Filho, O. A., Figueroa-Villar, J. D., Molecular modeling of the interaction of trypanocide guanyl hydrazones with B-DNA, Bioorganic & Medicinal Chemistry Letters, 1997, 7(13): 1797.CrossRefGoogle Scholar
  9. 9.
    Burkert, U., Allinger, N. L., Molecular Mechanics, Washington DC: American Chemical Society, 1982.Google Scholar
  10. 10.
    Chen, W., Claudia, T., Nicholas, J. et al., Resonance Raman investigation of Ru(phen)2(dppz)2+ and related complexes in water and in the presence of DNA, J. Phys. Chem. B, 1997, 101: 6995.CrossRefGoogle Scholar

Copyright information

© Science in China Press 2000

Authors and Affiliations

  1. 1.Institute of Molecular ScienceShanxi UniversityTaiyuanChina

Personalised recommendations