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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

DFT and electrochemical studies on nortriptyline oxidation sites

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Author(s):
de Toledo, Renata A. [1] ; Santos, Mauro C. [2] ; Suffredini, Hugo B. [2] ; Homem-de-Mello, Paula [2] ; Honorio, Kathia M. [2, 3] ; Mazo, Luiz H. [4]
Total Authors: 6
Affiliation:
[1] Embrapa Instrumentacao Agropecuaria CNPDIA, BR-13560970 Sao Carlos, SP - Brazil
[2] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210170 Santo Andre, SP - Brazil
[3] Univ Sao Paulo, Escola Artes Ciencias & Humanidades, BR-03828000 Sao Paulo - Brazil
[4] Univ Sao Paulo, Inst Quim Sao Carlos, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 4
Document type: Journal article
Source: Journal of Molecular Modeling; v. 15, n. 8, p. 945-952, AUG 2009.
Web of Science Citations: 6
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. (AU)

FAPESP's process: 07/05155-1 - Preparation and use of heterogeneous catalysts by the sol-gel method for electrocatalysis and biodiesel synthesis
Grantee:Hugo Barbosa Suffredini
Support Opportunities: Research Grants - Young Investigators Grants
FAPESP's process: 01/14629-0 - Electrochemical study and development of new electroanalytical methodologies for the determination of tricyclic antidepressants and neurotransmitters
Grantee:Renata Alves de Toledo
Support Opportunities: Scholarships in Brazil - Doctorate