Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418915 | Journal of Molecular Structure: THEOCHEM | 2006 | 8 Pages |
Abstract
Methyltriazenes are believed to be the active metabolite of triazene containing anti-neoplastic agents, such as Dacarbazine and Temozolomide. It has been proposed that these agents methylate the O6-oxygen of guanine. Methylguanine formation is believed to be responsible for their observed cytotoxic properties. To facilitate a better understanding of this proposed mechanism, a series of ab initio calculations of the bimolecular nucleophilic substitution (SN2) reaction between 1- and 3-methyltriazene and the halide ions were undertaken, the results of which are presented here.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Katherine G. Doucet, Cory C. Pye, Keith Vaughan, Thomas G. Enright,