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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
1 Institute of Chemistry of Plant Substances, Academy of Sciences of the Republic of Uzbekistan, Kh. Abdullaev Str., 77, Tashkent, 700170, Uzbekistan 2 Chemistry Department, National University of Uzbekistan named after Mirzo Ulugbek, Vuzgorodok Tashkent, 700174, Uzbekistan
* Author to whom correspondence should be addressed.
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 (CC BY 3.0).
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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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