title: Cytotoxicity of furoxans: quantitative structure-activity relationships study.
abstract: Furoxans are interesting biological active compounds. Recent studies demonstrate that they are cytotoxic under aerobic conditions. This paper shows that this cytotoxicity could be related with E(LUMO), calculated LogP and Mulliken charge on heterocycle nitrogen 2 calculated at ab initio level (3-21G* basis). It was possible to propose a tentative mechanism of cytotoxicity and structural modifications to modulate the cytotoxic potency of furoxan derivatives.
authors.affiliation: Departamento de Química Orgánica, Facultad de Química-Facultad de Ciencias, Iguá 4225, 11400 Montevideo, Uruguay.
authors.forename: Mariana
authors.initials: M
authors.lastname: Boiani
authors.forename: Hugo
authors.initials: H
authors.lastname: Cerecetto
authors.forename: Mercedes
authors.initials: M
authors.lastname: González
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D002455:Cell Division / Q000187:drug effects*; D045744:Cell Line, Tumor; D006224:Cricetinae; D008168:Lung / Q000166:cytology / Q000187:drug effects* / Q000378:metabolism; D010069:Oxadiazoles / Q000737:chemistry / Q000494:pharmacology*; D010084:Oxidation-Reduction; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D010069:Oxadiazoles; C010166:furoxans