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Scientia Pharmaceutica is published by MDPI from Volume 84 Issue 3 (2016). Articles in this Issue were published by another publisher in Open Access under a CC-BY (or CC-BY-NC-ND) licence. Articles are hosted by MDPI on as a courtesy and upon agreement with Austrian Pharmaceutical Society (Österreichische Pharmazeutische Gesellschaft, ÖPhG).
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Sci. Pharm. 2010, 78(2), 233-248; (registering DOI)

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

Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, 91-95, Splaiul Independentei, RO-76201, Bucharest, Romania
Laboratory of Bioinformatics, Faculty of Control and Computers, Politehnica University of Bucharest, 313 Spl. Independentei, RO-060042, Bucharest, Romania
Department of Medical Ambulatory, University of Medicine and Pharmacy “Victor Babes”, 49, B-dul C.D. Loga, RO-300020, Timisoara, Romania
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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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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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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