Abstract
Chloroethylnitrosoureas (CENUs) are clinically useful anticancer agents. Their cytotoxicity is associated with the generation of DNA interstrand crosslinks. QM/MM computations are carried out to investigate DNA crosslinks by CENUs with ONIOM hybrid method. The crosslinked DNA are subdivided into three layers, each of which are described at B3LYP/6-311+G(d,p), AM1, and UFF level of theory, respectively. The result shows that the deformation of DNA with dG ( N 1)– dC ( N 3) crosslink is much less than the other crosslinks, which indicate that the most favorable crosslink is between the N1 atom of guanine and the N3 atom of the complementary cytosine.
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