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QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls.

ABSTRACT: 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.

SUBMITTER: Nowaczyk A

PROVIDER: S-EPMC3265727 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

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QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls.

Nowaczyk Alicja A Kulig Katarzyna K

Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents 20110107 3

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 te ...[more]

PMID: 22308062

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