title: Thymidine 3',5'-diphosphoric acid derived cations and radicals: ab initio study.
abstract: The relative stabilities of thymidine-3',5'-diphosphoric acid (1) derived isomeric cations and radicals were calculated and key geometric parameters were thoroughly analyzed. The most probable sites of a hydride-ion (1', 2', 5-Me) and H-atom (4', 5', 5-Me) abstraction were identified, thus allowing prediction of the regioselectivity of potential damage to the deoxyribose ring and thymine moiety caused by carcinogenic agents of electrophilic and radical nature. [structure: see text]
authors.affiliation: Department of Chemistry, California State University-Northridge, Northridge, CA 91330, USA.
authors.forename: Pogban
authors.initials: P
authors.lastname: Toure
authors.forename: Ferdinand
authors.initials: F
authors.lastname: Villena
authors.forename: Gagik G
authors.initials: GG
authors.lastname: Melikyan
mesh_terms: D002412:Cations; D004247:DNA / Q000737:chemistry / Q000187:drug effects; D005609:Free Radicals; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics; D013942:Thymine Nucleotides / Q000737:chemistry*
chemical_list: D002412:Cations; D005609:Free Radicals; D013942:Thymine Nucleotides; C019111:thymidine 3',5'-diphosphate; D004247:DNA