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QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls
The activity of a number of 1-[3-(4-arylpiperazin-1-yl)propyl]pyrrolidin-2-one antiarrhythmic (AA) agents was described using the quantitative structure–activity relationship model by applying it to 33 compounds. The molecular descriptors of the AA activity were obtained by quantum chemical calculat...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer-Verlag
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3265727/ https://www.ncbi.nlm.nih.gov/pubmed/22308062 http://dx.doi.org/10.1007/s00044-010-9540-x |
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author | Nowaczyk, Alicja Kulig, Katarzyna |
author_facet | Nowaczyk, Alicja Kulig, Katarzyna |
author_sort | Nowaczyk, Alicja |
collection | PubMed |
description | The activity of a number of 1-[3-(4-arylpiperazin-1-yl)propyl]pyrrolidin-2-one antiarrhythmic (AA) agents was described using the quantitative structure–activity relationship model by applying it to 33 compounds. The molecular descriptors of the AA activity were obtained by quantum chemical calculations combined with molecular modeling calculations. The resulting model explains up to 91% of the variance and it was successfully validated by four tests (LOO, LMO, external test, and Y-scrambling test). Statistical analysis shows that the AA activity of the studied compounds depends mainly on the PCR and JGI4 descriptors. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s00044-010-9540-x) contains supplementary material, which is available to authorized users. |
format | Online Article Text |
id | pubmed-3265727 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | Springer-Verlag |
record_format | MEDLINE/PubMed |
spelling | pubmed-32657272012-02-03 QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls Nowaczyk, Alicja Kulig, Katarzyna Med Chem Res Original Research The activity of a number of 1-[3-(4-arylpiperazin-1-yl)propyl]pyrrolidin-2-one antiarrhythmic (AA) agents was described using the quantitative structure–activity relationship model by applying it to 33 compounds. The molecular descriptors of the AA activity were obtained by quantum chemical calculations combined with molecular modeling calculations. The resulting model explains up to 91% of the variance and it was successfully validated by four tests (LOO, LMO, external test, and Y-scrambling test). Statistical analysis shows that the AA activity of the studied compounds depends mainly on the PCR and JGI4 descriptors. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s00044-010-9540-x) contains supplementary material, which is available to authorized users. Springer-Verlag 2011-01-07 2012 /pmc/articles/PMC3265727/ /pubmed/22308062 http://dx.doi.org/10.1007/s00044-010-9540-x Text en © The Author(s) 2011 https://creativecommons.org/licenses/by-nc/4.0/ This article is distributed under the terms of the Creative Commons Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited. |
spellingShingle | Original Research Nowaczyk, Alicja Kulig, Katarzyna QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls |
title | QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls |
title_full | QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls |
title_fullStr | QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls |
title_full_unstemmed | QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls |
title_short | QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls |
title_sort | qsar studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls |
topic | Original Research |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3265727/ https://www.ncbi.nlm.nih.gov/pubmed/22308062 http://dx.doi.org/10.1007/s00044-010-9540-x |
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