title: The reactivity of compounds having cyclopropane ring as the reactive site of drugs with DNA bases.
abstract: Theoretical calculations were performed to study the transition state structures (TSs) and activation energies (deltaE not equal) for S(N)1 and S(N)2 type nucleophilic binding reactions of cyclopropane (3) and its derivatives. The results were compared with those of ethylene oxide (1), aziridine (2), and these derivatives. These parent three-membered ring compounds were chosen as reactive sites of drugs (such as mutagens or carcinogens).
authors.affiliation: Faculty of Culture and Education, Saga University, Honjo 1, Saga-shi, 840-8502, Japan. okajimat@cc.saga-u.ac.jp
authors.forename: Toshiya
authors.initials: T
authors.lastname: Okajima
mesh_terms: D001388:Aziridines / Q000737:chemistry; D003521:Cyclopropanes / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D018736:DNA Adducts / Q000737:chemistry; D005027:Ethylene Oxide / Q000737:chemistry; D009584:Nitrogen / Q000737:chemistry; D011687:Purines / Q000737:chemistry
chemical_list: D001388:Aziridines; D003521:Cyclopropanes; D018736:DNA Adducts; D011687:Purines; D004247:DNA; D005027:Ethylene Oxide; D009584:Nitrogen