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Li-Jiao Zhao, Xin-Yan Ma and Ru-Gang Zhong A density functional theory investigation on the formation mechanisms of DNA interstrand crosslinks induced by chloroethylnitrosoureas International Journal of Quantum Chemistry 113

Version of Record online: 16 JUL 2012 | DOI: 10.1002/qua.24283

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Chloroethylnitrosoureas (CENUs) are important agents used in the clinical treatment of cancer. The anticancer mechanism of CENUs involves the formation of DNA interstrand crosslinks, which mainly occur between guanine and cytosine, and are induced by the chloroethyl-diozonium ion obtained from decomposition of CENUs. This mechanism for the formation of G–C crosslink is clarified here by means of density functional theory calculations.

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