| Autor: |
Turabekova MA; Institute of Chemistry of Plant Substances, Academy of Sciences of the Republic of Uzbekistan, Kh. Abdullaev Str., 77, Tashkent, 700170, Uzbekistan. malohathon@yahoo.com, Rasulev BF |
| Jazyk: |
angličtina |
| Zdroj: |
Molecules (Basel, Switzerland) [Molecules] 2004 Dec 31; Vol. 9 (12), pp. 1194-207. Date of Electronic Publication: 2004 Dec 31. |
| DOI: |
10.3390/91201194 |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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