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A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton
AbstractA 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.
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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.View more citation formats
Turabekova MA, Rasulev BF. A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton. Molecules. 2004; 9(12):1194-1207.Chicago/Turabian Style
Turabekova, Malakhat A.; Rasulev, Bakhtiyor F. 2004. "A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton." Molecules 9, no. 12: 1194-1207.