title: DFT and electrochemical studies on nortriptyline oxidation sites.
abstract: A study on the possible sites of oxidation and epoxidation of nortriptyline was performed using electrochemical and quantum chemical methods; these sites are involved in the biological responses (for example, hepatotoxicity) of nortriptyline and other similar antidepressants. Quantum chemical studies and electrochemical experiments demonstrated that the oxidation and epoxidation sites are located on the apolar region of nortriptyline, which will useful for understanding the molecule's activity. Also, for the determination of the compound in biological fluids or in pharmaceutical formulations, we propose a useful analytical methodology using a graphite-polyurethane composite electrode, which exhibited the best performance when compared with boron-doped diamond or glassy carbon surfaces.
authors.affiliation: Embrapa Instrumentação Agropecuária (CNPDIA), Rua XV de Novembro 1452, 13560-970, São Carlos, SP, Brazil.
authors.forename: Renata A
authors.initials: RA
authors.lastname: de Toledo
authors.forename: Mauro C
authors.initials: MC
authors.lastname: Santos
authors.forename: Hugo B
authors.initials: HB
authors.lastname: Suffredini
authors.forename: Paula
authors.initials: P
authors.lastname: Homem-de-Mello
authors.forename: Kathia M
authors.initials: KM
authors.lastname: Honorio
authors.forename: Luiz H
authors.initials: LH
authors.lastname: Mazo
mesh_terms: D000465:Algorithms; D020134:Catalytic Domain; D004563:Electrochemistry / Q000295:instrumentation / Q000379:methods*; D004566:Electrodes; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009661:Nortriptyline / Q000737:chemistry*; D010084:Oxidation-Reduction; D011789:Quantum Theory
chemical_list: D009661:Nortriptyline