Quantum molecular modeling of the interaction between guanine and alkylating agents .1. Sulfur mustard

被引:8
作者
Broch, H [1 ]
Hamza, A [1 ]
Vasilescu, D [1 ]
机构
[1] UNIV NICE SOPHIA ANTIPOLIS, BIOPHYS LAB, F-06108 NICE 02, FRANCE
关键词
D O I
10.1080/07391102.1996.10508905
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Interaction between Guanine and the episulfonium form of Sulfur mustard (HD) was studied using the ab initio LCAO-MO method at the HF/6-31G level. The alkylation mechanism on guanine-N7 was analyzed by using a supermolecular modeling. Our stereostructural results associated with the molecular electrostatic potentials and HOMO-LUMO properties, show that in vacuum the alkylation of the N7 of guanine by HD in the agressive episulfonium form is a direct process without transition state and of which the pathway is determined.
引用
收藏
页码:903 / 914
页数:12
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