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

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

SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

ELSEVIER

Lugar: Amsterdam; Año: 2013 vol. 104 p. 271 - 279

0584-8539

Mayor depression, obsessive–compulsive panic, social anxiety disorders are common diseases that areusually treated with sertraline hydrochloride which is the active ingredient of the well known drugsas Zoloft and Lustral. In this work, we presented a more complete vibrational characterization of the solidphase FT-IR spectra of Sertraline hydrochloride and its sertraline–iodine product in which the conforma-tional space of the molecules was investigated performing molecular dynamic simulations within an NVTensemble. Geometrical, electronic and vibrational properties were calculated with the density functionaltheory. Comparison of the simulated spectra with the experimental spectra provides important informa-tion 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 hydrochlorideby using the Lang’s method. Also, with the aim to evaluate the antidepressant effect of its iodine productwe demonstrated for this compound the toxic effect towards the male Wistar rats.