NDLI: 3D-QSAR study indicates an enhancing effect of membrane ions on psychiatric drugs targeting serotonin receptor 5-HT1A

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3D-QSAR study indicates an enhancing effect of membrane ions on psychiatric drugs targeting serotonin receptor 5-HT1A

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Molecular BioSystems Vol - 8 Issue - 4

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Molecular BioSystems Vol - 8 Issue - 2

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3D-QSAR study indicates an enhancing effect of membrane ions on psychiatric drugs targeting serotonin receptor 5-HT1A

Content Provider	Royal Society of Chemistry (RSC)
Author	Avram, Speranţa Mihailescu, Dan Milac, Adina-Luminiţa
Copyright Year	2012
Abstract	Antidepressants and antipsychotics are psychiatric agents used for the treatment of various types of psychiatric diseases. Although currently among the most commonly prescribed drugs, their effectiveness and adverse effects are the topic of many studies and controversial claims. Here we generate QSAR models based on compounds series including 20 drugs recommended for two critical psychiatric diseases: depression and schizophrenia and we use these QSAR models to predict the biological activity of these 20 antidepressants and antipsychotics. We establish the membrane ions' contributions (sodium, potassium, calcium and iron) mediated by water to the antagonism of these drugs at the 5-HT1A receptor. The reliability of our QSAR models in predicting compounds activity is indicated by significant values for cross-validated correlation q2 (0.60–0.76) and fitted correlation r2 (0.96–0.98) coefficients. Our results indicate that potassium, calcium and iron play a key role for the antagonistic activity of drugs at the 5-HT1A receptor. Moreover, based on the established QSAR equations, we analysed 24 new escitalopram derivatives as possibly improved antidepressants targeting the 5-HT1A receptor. We identified that the presence of methyl groups and hydrogen atoms improves antidepressant activity while the simultaneous presence of ethyl, propyl or halogens decreased drastically antidepressant activity at the 5-HT1A site.
Starting Page	1418
Ending Page	1425
Page Count	8
File Format	HTM / HTML PDF
ISSN	1742206X
Volume Number	8
Issue Number	5
Journal	Molecular BioSystems
DOI	10.1039/c2mb00005a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Antidepressant Sodium Calcium QSAR Cell surface receptor Escitalopram Schizophrenia Quantitative structure\u2013activity relationship Potassium Major depressive disorder 5-HT1A receptor Hydrogen bond
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biotechnology

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3D-QSAR study indicates an enhancing effect of membrane ions on psychiatric drugs targeting serotonin receptor 5-HT1A

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3D-QSAR study indicates an enhancing effect of membrane ions on psychiatric drugs targeting serotonin receptor 5-HT1A