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

Institute of Chemistry of Plant Substances, Academy of Sciences of the Republic of Uzbekistan, Kh. Abdullaev Str., 77, Tashkent, 700170, Uzbekistan
Chemistry Department, National University of Uzbekistan named after Mirzo Ulugbek, Vuzgorodok Tashkent, 700174, Uzbekistan
Author to whom correspondence should be addressed.
Molecules 2004, 9(12), 1194-1207;
Received: 26 April 2004 / Accepted: 10 August 2004 / Published: 31 December 2004
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. View Full-Text
Keywords: Aconitum alkaloids; Delphinium alkaloids; QSAR; toxicity; lycoctonine Aconitum alkaloids; Delphinium alkaloids; QSAR; toxicity; lycoctonine
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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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