title: 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.
abstract: 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.
authors.affiliation: 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.
authors.forename: Graciela E
authors.initials: GE
authors.lastname: Escudero
authors.forename: Verónica
authors.initials: V
authors.lastname: Ferraresi Curotto
authors.forename: Carlos H
authors.initials: CH
authors.lastname: Laino
authors.forename: Reinaldo
authors.initials: R
authors.lastname: Pis Diez
authors.forename: Patricia A M
authors.initials: PA
authors.lastname: Williams
authors.forename: Evelina G
authors.initials: EG
authors.lastname: Ferrer
mesh_terms: D000818:Animals; D013956:Antithyroid Agents / Q000494:pharmacology*; D001835:Body Weight / Q000187:drug effects; D004583:Electrons; D007455:Iodine / Q000633:toxicity*; D008297:Male; D008968:Molecular Conformation; D051381:Rats; D017208:Rats, Wistar; D020280:Sertraline / Q000494:pharmacology*; D012996:Solutions; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013550:Swimming; D014732:Vibration
chemical_list: D013956:Antithyroid Agents; D012996:Solutions; D007455:Iodine; D020280:Sertraline