A DFT study of both the hydrolytic degradation and protonation of semustine in variation conditions of pH and interaction of drug with DNA nucleobases

@article{Shiri2018ADS,
  title={A DFT study of both the hydrolytic degradation and protonation of semustine in variation conditions of pH and interaction of drug with DNA nucleobases},
  author={Farshad Shiri and Mohammadsaleh Norouzibazaz and Ako Yari and Avat Arman Taherpour},
  journal={Structural Chemistry},
  year={2018},
  volume={29},
  pages={1465-1474}
}
Semustine as an anti-cancer medicine is decomposed by hydrolysis under pH-dependent conditions, forming chlorocarbonium ion and interaction with nucleic acid molecules. This medicine can prevent the growth of cancer cells. In this study, the hydrolysis of medicine under various conditions is investigated, to find out the energy differences and the effects of an acidic condition on its activation energy. The mechanisms of protonation, degradation, and interaction with DNA bases were treated… 
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