title: An ab initio mechanism for efficient population of triplet states in cytotoxic sulfur substituted DNA bases: the case of 6-thioguanine.
abstract: The deactivation mechanism of the cytotoxic 6-thioguanine, the 6-sulfur-substituted analogue of the canonical DNA base, is unveiled by ab initio calculations. Oxygen-by-sulfur substitution leads to efficient population of triplet states-the first step for generating singlet oxygen-which is responsible for its cytotoxicity.
authors.affiliation: Departamento de Química, Facultad de Ciencias, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Módulo 13, Cantoblanco, 28049 Madrid, Spain.
authors.forename: Lara
authors.initials: L
authors.lastname: Martínez-Fernández
authors.forename: Leticia
authors.initials: L
authors.lastname: González
authors.forename: Inés
authors.initials: I
authors.lastname: Corral
mesh_terms: D004247:DNA / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D011789:Quantum Theory; D026082:Singlet Oxygen / Q000737:chemistry; D013455:Sulfur / Q000737:chemistry*; D013866:Thioguanine / Q000737:chemistry*
chemical_list: D026082:Singlet Oxygen; D013455:Sulfur; D004247:DNA; D013866:Thioguanine; D010100:Oxygen