title: Quantum molecular modeling of the interaction between guanine and alkylating agents--1--sulfur mustard.
abstract: 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 aggressive episulfonium form is a direct process without transition state and of which the pathway is determined.
authors.affiliation: Laboratory of Biophysics, University of Nice-Sophia Antipolis, France.
authors.forename: H
authors.initials: H
authors.lastname: Broch
authors.forename: A
authors.initials: A
authors.lastname: Hamza
authors.forename: D
authors.initials: D
authors.lastname: Vasilescu
mesh_terms: D000477:Alkylating Agents / Q000737:chemistry*; D000478:Alkylation; D003198:Computer Simulation; D004735:Energy Transfer; D006147:Guanine / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D008958:Models, Molecular; D009151:Mustard Gas / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D000477:Alkylating Agents; D006147:Guanine; D009151:Mustard Gas