QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors
Antipsychotic drugs are psychiatric medication primarily used to manage psychosis (e.g., delusions or hallucinations), particularly in schizophrenia and bipolar disorder. First and second generations of antipshychotics tend to block receptors in the brain's dopamine pathways, but antipsychotic...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2011-02-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.shd.org.rs/JSCS/Vol76/No2/10_4117_4843.pdf |
| _version_ | 1818564675253567488 |
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| author | SPERANTA AVRAM DANIEL DUDA-SEIMAN FLORIN BORCAN PETER WOLSCHANN |
| author_facet | SPERANTA AVRAM DANIEL DUDA-SEIMAN FLORIN BORCAN PETER WOLSCHANN |
| author_sort | SPERANTA AVRAM |
| collection | DOAJ |
| description | Antipsychotic drugs are psychiatric medication primarily used to manage psychosis (e.g., delusions or hallucinations), particularly in schizophrenia and bipolar disorder. First and second generations of antipshychotics tend to block receptors in the brain's dopamine pathways, but antipsychotic drugs encompass a wide range of receptor targets. The inhibition constant, Ki, at the level of membrane receptors is a major determinant of their pharmacokinetic behavior and, consequently, it can affect their antipsychotic activity. Here, predicted inhibition constants, Ki for 71 antipsychotics, already approved for clinical treatment, as well as representative new chemical structures which exhibit antipsychotic activity, were evaluated using 3D-QSAR–CoMSIA models. Significant values of the cross-validated correlation q2 (higher than 0.70) and the fitted correlation r2 (higher than 0.80) revealed that these models have reasonable power to predict the biological affinity of the 15 new risperidone and 12 new olanzapine derivatives in interactions with dopamine D2 and serotonin 5HT2A receptors; these compounds are suggested for further studies. |
| first_indexed | 2024-12-14T01:31:47Z |
| format | Article |
| id | doaj.art-9c5005e8680e468097d60a0581411abe |
| institution | Directory Open Access Journal |
| issn | 0352-5139 |
| language | English |
| last_indexed | 2024-12-14T01:31:47Z |
| publishDate | 2011-02-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-9c5005e8680e468097d60a0581411abe2022-12-21T23:22:01ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51392011-02-01762263281QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptorsSPERANTA AVRAMDANIEL DUDA-SEIMANFLORIN BORCANPETER WOLSCHANNAntipsychotic drugs are psychiatric medication primarily used to manage psychosis (e.g., delusions or hallucinations), particularly in schizophrenia and bipolar disorder. First and second generations of antipshychotics tend to block receptors in the brain's dopamine pathways, but antipsychotic drugs encompass a wide range of receptor targets. The inhibition constant, Ki, at the level of membrane receptors is a major determinant of their pharmacokinetic behavior and, consequently, it can affect their antipsychotic activity. Here, predicted inhibition constants, Ki for 71 antipsychotics, already approved for clinical treatment, as well as representative new chemical structures which exhibit antipsychotic activity, were evaluated using 3D-QSAR–CoMSIA models. Significant values of the cross-validated correlation q2 (higher than 0.70) and the fitted correlation r2 (higher than 0.80) revealed that these models have reasonable power to predict the biological affinity of the 15 new risperidone and 12 new olanzapine derivatives in interactions with dopamine D2 and serotonin 5HT2A receptors; these compounds are suggested for further studies.http://www.shd.org.rs/JSCS/Vol76/No2/10_4117_4843.pdfantipsychoticCoMSIAQSARmembrane receptorsolanzapinerisperidone. |
| spellingShingle | SPERANTA AVRAM DANIEL DUDA-SEIMAN FLORIN BORCAN PETER WOLSCHANN QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors Journal of the Serbian Chemical Society antipsychotic CoMSIA QSAR membrane receptors olanzapine risperidone. |
| title | QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors |
| title_full | QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors |
| title_fullStr | QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors |
| title_full_unstemmed | QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors |
| title_short | QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors |
| title_sort | qsar comsia applied to antipsychotic drugs with their dopamine d2 and serotonine 5ht2a membrane receptors |
| topic | antipsychotic CoMSIA QSAR membrane receptors olanzapine risperidone. |
| url | http://www.shd.org.rs/JSCS/Vol76/No2/10_4117_4843.pdf |
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