Abstract
In our previous work, we illustrated that tetrachroridoplatinum(IV) complex with dipyridylamine (PtIVdpa) exhibited to be a selective cytotoxic drug, among a series of similar analogues in the in vitro study. In this research, by means of the Becke3LYP DFT functional calculations, PtIVdpa was compared with a known platinum(IV) drug, tetraplatin (PtIVdach), theoretically. The mechanism of two-electron reduction of PtIVdpa was followed thoroughly, in comparison with PtIVdach. The relative Gibbs energies for initial intermediate 5-coordinated [PtIV(dpa)Cl3]+ and also for the last product 4-coordinated [PtII(dpa)Cl2] is lower than those found for PtIVdach. However, since guanosine binds with platinum center, the relative energies become more for compounds with dpa than with dach. It seems the hydrogen bonds play a crucial role in the stability of intermediates and transition states.
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