Sertraline and its iodine product: experimental and theoretical vibrational studies: potential in vitro anti-thyroid activity of sertraline and iodine product toxicity with respect to male Wistar rats.

Autor: Escudero GE; Instituto de Investigaciones en Ciencias de Salud Humana (IICSHUM-CICyT), Departamento de Ciencias Exactas, Físicas y Naturales Universidad Nacional de La Rioja, CP5300 La Rioja, Argentina., Ferraresi Curotto V, Laino CH, Pis Diez R, Williams PA, Ferrer EG
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2013 Mar; Vol. 104, pp. 271-9. Date of Electronic Publication: 2012 Dec 04.
DOI: 10.1016/j.saa.2012.11.076
Abstrakt: Mayor depression, obsessive-compulsive panic, social anxiety disorders are common diseases that are usually treated with sertraline hydrochloride which is the active ingredient of the well known drugs as Zoloft and Lustral. In this work, we presented a more complete vibrational characterization of the solid phase FT-IR spectra of Sertraline hydrochloride and its sertraline-iodine product in which the conformational space of the molecules was investigated performing molecular dynamic simulations within an NVT ensemble. Geometrical, electronic and vibrational properties were calculated with the density functional theory. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes of both molecules. In addition, for the first time we present the evaluation of anti-thyroid activity of sertraline hydrochloride by using the Lang's method. Also, with the aim to evaluate the antidepressant effect of its iodine product we demonstrated for this compound the toxic effect towards the male Wistar rats.
(Copyright © 2012 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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