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Computer-aided ( in silico) approaches in the mode-of-action analysis and safety assessment of Ostarine and 4-methylamphetamine.

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Title: Computer-aided ( in silico) approaches in the mode-of-action analysis and safety assessment of Ostarine and 4-methylamphetamine.
Authors: Mohd Fauzi, Fazlin, Koutsoukas, Alexios, Cunningham, Andrew, Gallegos, Ana, Sedefov, Roumen, Bender, Andreas
Source: Human Psychopharmacology: Clinical & Experimental. Jul2013, Vol. 28 Issue 4, p365-378. 14p.
Subjects: Psychiatric drugs, Methamphetamine, Cerebrospinal fluid, Drug abuse, Computer-aided design
Abstract: Objective This study exemplifies computer-aided ( in silico) approaches in assessing the risks of new psychoactive substances emerging in the European Union. In this work, we (i) consider the potential of Ostarine exhibiting psychoactivity and (ii) anticipate potential activities and toxicities of 4-methylamphetamine. Method The approach, termed in silico target prediction, suggests potential protein targets modulated by compounds given their chemical structure. This is achieved by first establishing the associations between chemical structure and protein targets using data from the bioactivity database, ChEMBL, via the use of two different computational algorithms. On the basis of the associations, protein targets and consequently the mode of action of novel compounds were predicted. Results For Ostarine, none of the targets anticipated are currently known to elicit psychoactivity. Furthermore, Ostarine is unlikely to cross the blood-brain barrier to reach relevant target sites on the basis of its physicochemical properties. For 4-methylamphetamine, toxicities were anticipated, that is, serotonin syndrome (based on the prediction of SERT) and other effects similar to related substances, that is, methamphetamine. Conclusion From the two case studies, we showed that in silico target prediction appears to have potential in assessing new psychoactive compounds where experimental data are scarce. The applicability domain of target predictions when applied to psychoactive compounds needs to be established in future work. Copyright © 2013 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]
Copyright of Human Psychopharmacology: Clinical & Experimental is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Psychology and Behavioral Sciences Collection
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  Data: <searchLink fieldCode="JN" term="%22Human+Psychopharmacology%3A+Clinical+%26+Experimental%22">Human Psychopharmacology: Clinical & Experimental</searchLink>. Jul2013, Vol. 28 Issue 4, p365-378. 14p.
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  Data: <searchLink fieldCode="DE" term="%22Psychiatric+drugs%22">Psychiatric drugs</searchLink><br /><searchLink fieldCode="DE" term="%22Methamphetamine%22">Methamphetamine</searchLink><br /><searchLink fieldCode="DE" term="%22Cerebrospinal+fluid%22">Cerebrospinal fluid</searchLink><br /><searchLink fieldCode="DE" term="%22Drug+abuse%22">Drug abuse</searchLink><br /><searchLink fieldCode="DE" term="%22Computer-aided+design%22">Computer-aided design</searchLink>
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  Data: Objective This study exemplifies computer-aided ( in silico) approaches in assessing the risks of new psychoactive substances emerging in the European Union. In this work, we (i) consider the potential of Ostarine exhibiting psychoactivity and (ii) anticipate potential activities and toxicities of 4-methylamphetamine. Method The approach, termed in silico target prediction, suggests potential protein targets modulated by compounds given their chemical structure. This is achieved by first establishing the associations between chemical structure and protein targets using data from the bioactivity database, ChEMBL, via the use of two different computational algorithms. On the basis of the associations, protein targets and consequently the mode of action of novel compounds were predicted. Results For Ostarine, none of the targets anticipated are currently known to elicit psychoactivity. Furthermore, Ostarine is unlikely to cross the blood-brain barrier to reach relevant target sites on the basis of its physicochemical properties. For 4-methylamphetamine, toxicities were anticipated, that is, serotonin syndrome (based on the prediction of SERT) and other effects similar to related substances, that is, methamphetamine. Conclusion From the two case studies, we showed that in silico target prediction appears to have potential in assessing new psychoactive compounds where experimental data are scarce. The applicability domain of target predictions when applied to psychoactive compounds needs to be established in future work. Copyright © 2013 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Human Psychopharmacology: Clinical & Experimental is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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              Text: Jul2013
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