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Sci. Pharm. 2010, 78(2), 233-248; doi:10.3797/scipharm.0912-22

3D-QSAR Design of New Escitalopram Derivatives for the Treatment of Major Depressive Disorders

1
Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, 91-95, Splaiul Independentei, RO-76201, Bucharest, Romania
2
Laboratory of Bioinformatics, Faculty of Control and Computers, Politehnica University of Bucharest, 313 Spl. Independentei, RO-060042, Bucharest, Romania
3
Department of Medical Ambulatory, University of Medicine and Pharmacy “Victor Babes”, 49, B-dul C.D. Loga, RO-300020, Timisoara, Romania
4
Department of Chemistry, Faculty of Chemistry-Biology-Geography, West University of Timisoara, 16, Pestalozzi, RO-300115, Timisoara, Romania
*
Author to whom correspondence should be addressed.
Received: 21 December 2009 / Accepted: 4 May 2010 / Published: 5 May 2010
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Abstract

Antidepressants are psychiatric agents used for the treatment of different types of depression being at present amongst the most commonly prescribed drug, while their effectiveness and adverse effects are the subject of many studies and competing claims. Having studied five QSAR models predicting the biological activities of 18 antidepressants, already approved for clinical treatment, in interaction with the serotonin transporter (SERT), we attempted to establish the membrane ions’ contributions (sodium, potassium, chlorine and calcium) supplied by donor/acceptor hydrogen bond character and electrostatic field to the antidepressant activity. Significant cross-validated correlation q2 (0.5–0.6) and the fitted correlation r2 (0.7–0.82) coefficients were obtained indicating that the models can predict the antidepressant activity of compounds. Moreover, considering the contribution of membrane ions (sodium, potassium and calcium) and hydrogen bond donor character, we have proposed a library of 24 new escitalopram structures, some of them probably with significantly improved antidepressant activity in comparison with the parent compound.
Keywords: Depression; Antidepressants; Membrane ions; SERT Depression; Antidepressants; Membrane ions; SERT
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

AVRAM, S.; BUIU, C.; DUDA-SEIMAN, D.M.; DUDA-SEIMAN, C.; MIHAILESCU, D. 3D-QSAR Design of New Escitalopram Derivatives for the Treatment of Major Depressive Disorders. Sci. Pharm. 2010, 78, 233-248.

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