Abstract
We present a computational study on derivatives of the anticancer VCp2Cl2 and their interaction with bases of DNA. The derivatives were obtained by substituting the cyclopentadiene of VCp2Cl2 by ligands H2O, NH3, C2O42−, OH−, Cl− and O2−. Oxidation states IV and V of vanadium were considered, a total of 20 complexes are included. This study addresses the role of ligands in the interaction of vanadium complexes with nucleophilic sites of guanine, adenine, cytosine and thymine. The methodology M06-2X/cc-pVTZ was employed, and the effects of the solvent were considered. Results suggest that there is a high affinity for guanine and cytosine, particularly when H2O and NH3 ligands are considered. These findings are confirmed by the bond lengths, bond orders and charge analysis. Our results provide a clue about the ligands that favor the interaction of vanadium with DNA bases and may help the future design of vanadium-based anticancer drugs.
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