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

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 1996年 / 13卷 / 06期

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

页码：903 / 914

页数：12

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