Hamza A, Broch H, Vasilescu D
Laboratory of Biophysics, University of Nice-Sophia Antipolis, France.
J Biomol Struct Dyn. 1996 Jun;13(6):915-24. doi: 10.1080/07391102.1996.10508906.
The alkylation mechanism of guanine by nitrogen mustard (HN2) was studied by using a supermolecular modeling at the ab initio 6-31G level. Our computations show that interaction of guanine with the aziridinium form of HN2 necessitates a transition state for the N7 alkylation route. The pathway of N7-guanine alkylation by nitrogen and sulfur mustards is discussed on the basis of the Molecular Electrostatic Potential and HOMO-LUMO properties of these molecules.
通过从头算6-31G水平的超分子模型研究了氮芥（HN2）对鸟嘌呤的烷基化机制。我们的计算表明，鸟嘌呤与HN2的氮丙啶形式的相互作用对于N7烷基化途径而言需要一个过渡态。基于这些分子的分子静电势和HOMO-LUMO性质，讨论了氮芥和硫芥对N7-鸟嘌呤的烷基化途径。
