Quantitative structure-activity relationship study on the binding affinity of some aminothiazole derivatives with a dopamine receptor in brain
Quantitative structure-activity relationship (QSAR) models can be applied as a powerful tool for predicting the response in biological and chemical systems. D2 receptor subtypes such as dopamine receptors assist dopaminergic neurotransmission in brain. In this work, binding affinities of synthesized...
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| Veröffentlicht in: | Journal of structural chemistry 2017-03, Vol.58 (2), p.344-348 |
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| container_end_page | 348 |
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| container_issue | 2 |
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| container_title | Journal of structural chemistry |
| container_volume | 58 |
| creator | Mahani, M. Sheikhghomi, S. Sheikhghomi, H. Fasihi, J. |
| description | Quantitative structure-activity relationship (QSAR) models can be applied as a powerful tool for predicting the response in biological and chemical systems. D2 receptor subtypes such as dopamine receptors assist dopaminergic neurotransmission in brain. In this work, binding affinities of synthesized agonists with D2-like receptors in binding assays using rat brain were related to the structural properties of these agonists. The structural descriptors of these compounds are calculated. A stepwise variable selection is applied for PLS modeling. The walk and path counts, 2D autocorrelations, 3D atom pairs, RDF, 3D-MoRSE, WHIM, GETAWAY blocks are among the selected descriptors. The PLS model is built with 5 latent variables. The predictive ability of the model is evaluated on a set of 5 ligands, which are not used in modeling steps, and the acceptable results are obtained. |
| doi_str_mv | 10.1134/S0022476617020159 |
| format | Article |
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D2 receptor subtypes such as dopamine receptors assist dopaminergic neurotransmission in brain. In this work, binding affinities of synthesized agonists with D2-like receptors in binding assays using rat brain were related to the structural properties of these agonists. The structural descriptors of these compounds are calculated. A stepwise variable selection is applied for PLS modeling. The walk and path counts, 2D autocorrelations, 3D atom pairs, RDF, 3D-MoRSE, WHIM, GETAWAY blocks are among the selected descriptors. The PLS model is built with 5 latent variables. 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D2 receptor subtypes such as dopamine receptors assist dopaminergic neurotransmission in brain. In this work, binding affinities of synthesized agonists with D2-like receptors in binding assays using rat brain were related to the structural properties of these agonists. The structural descriptors of these compounds are calculated. A stepwise variable selection is applied for PLS modeling. The walk and path counts, 2D autocorrelations, 3D atom pairs, RDF, 3D-MoRSE, WHIM, GETAWAY blocks are among the selected descriptors. The PLS model is built with 5 latent variables. The predictive ability of the model is evaluated on a set of 5 ligands, which are not used in modeling steps, and the acceptable results are obtained.</description><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Binding</subject><subject>Brain</subject><subject>Brief Communications</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Dopamine</subject><subject>Inorganic Chemistry</subject><subject>Mathematical models</subject><subject>Modelling</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Physical Chemistry</subject><subject>Receptors</subject><subject>Rodents</subject><subject>Solid State Physics</subject><subject>Two dimensional models</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kF1LwzAUhoMoOKc_wLuA19V8tGlyKcMvGIio1yVtT7eMLalJOpk_wt9s6rwQxKsD533e58BB6JySS0p5fvVMCGN5KQQtCSO0UAdoQouSZ7Is1SGajHE25sfoJIQVIURJJSbo82nQNpqoo9kCDtEPTRw8ZLpJCxN32MM6Zc6GpelTPrQ77CyOS8C1sa2xC6y7ztgRdR0ObgNYb4x1cWn0h1sDbsGb7bc-4HcTl1jj1vUjA0neQB-dx8bi2mtjT9FRp9cBzn7mFL3e3rzM7rP5493D7HqeNUzImGkltSpBtgXTRQ0gWK6A55zyuhFdUXayUHUrdCFbKYA1lHc5a3lNc0EkoYxP0cXe23v3NkCI1coN3qaTFVUk2VSZ54mie6rxLgQPXdV7s9F-V1FSjW-v_rw9ddi-ExJrF-B_mf8tfQFoWoet</recordid><startdate>20170301</startdate><enddate>20170301</enddate><creator>Mahani, M.</creator><creator>Sheikhghomi, S.</creator><creator>Sheikhghomi, H.</creator><creator>Fasihi, J.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20170301</creationdate><title>Quantitative structure-activity relationship study on the binding affinity of some aminothiazole derivatives with a dopamine receptor in brain</title><author>Mahani, M. ; Sheikhghomi, S. ; Sheikhghomi, H. ; Fasihi, J.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-a98a97e8d52a5bee6249e34313bc6f57f859bd6a58d86e2c13f42d3b146080123</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Atomic</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Binding</topic><topic>Brain</topic><topic>Brief Communications</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Dopamine</topic><topic>Inorganic Chemistry</topic><topic>Mathematical models</topic><topic>Modelling</topic><topic>Molecular</topic><topic>Optical and Plasma Physics</topic><topic>Physical Chemistry</topic><topic>Receptors</topic><topic>Rodents</topic><topic>Solid State Physics</topic><topic>Two dimensional models</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mahani, M.</creatorcontrib><creatorcontrib>Sheikhghomi, S.</creatorcontrib><creatorcontrib>Sheikhghomi, H.</creatorcontrib><creatorcontrib>Fasihi, J.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mahani, M.</au><au>Sheikhghomi, S.</au><au>Sheikhghomi, H.</au><au>Fasihi, J.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantitative structure-activity relationship study on the binding affinity of some aminothiazole derivatives with a dopamine receptor in brain</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2017-03-01</date><risdate>2017</risdate><volume>58</volume><issue>2</issue><spage>344</spage><epage>348</epage><pages>344-348</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>Quantitative structure-activity relationship (QSAR) models can be applied as a powerful tool for predicting the response in biological and chemical systems. 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| subjects | Atomic Atomic/Molecular Structure and Spectra Binding Brain Brief Communications Chemistry Chemistry and Materials Science Dopamine Inorganic Chemistry Mathematical models Modelling Molecular Optical and Plasma Physics Physical Chemistry Receptors Rodents Solid State Physics Two dimensional models |
| title | Quantitative structure-activity relationship study on the binding affinity of some aminothiazole derivatives with a dopamine receptor in brain |
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