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.

ESCUDERO, GRACIELA E. ; FERRARESI CUROTTO, VERÓNICA; LAINO, CARLOS H. ; PIS DIEZ, REINALDO; WILLIAMS, PATRICIA A.M. ; FERRER, EVELINA G.

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Lugar: Amsterdam; Año: 2013 vol. 104 p. 271 - 271

ayor 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 charaterization 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 antithyroid activity of sertraline hydrochloride by using the Lang?s method. Also, with the aim to evaluate the antid