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Molecules 2004, 9(12), 1194-1207; doi:10.3390/91201194
Article

A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton

1,*  and 1
Received: 26 April 2004 / Accepted: 10 August 2004 / Published: 31 December 2004
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Abstract

A QSAR toxicity analysis has been performed for a series of 19 alkaloids with the lycoctonine skeleton. GA-MLRA (Genetic Algorithm combined with Multiple Linear Regression Analysis) technique was applied for the generation of two types of QSARs: first, models containing exclusively 3D-descriptors and second, models consisting of physicochemical descriptors. As expected, 3D-descriptor QSARs have better statistical fits. Physicochemical-descriptor containing models, that are in a good agreement with the mode of toxic action exerted by the alkaloids studied, have also been identified and discussed. In particular, TPSA (Topological Polar Surface Area) and nC=O (number of –C(O)– fragments) parameters give the best statistically significant mono- and bidescriptor models (when combined with lipophilicity, MlogP) confirming the importance of H-bonding capability of the alkaloids for binding at the receptor site.
Keywords: Aconitum alkaloids; Delphinium alkaloids; QSAR; toxicity; lycoctonine Aconitum alkaloids; Delphinium alkaloids; QSAR; toxicity; lycoctonine
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Turabekova, M.A.; Rasulev, B.F. A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton. Molecules 2004, 9, 1194-1207.

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