Next Article in Journal
On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons
Previous Article in Journal
Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships
Article Menu

Export Article

Open AccessArticle
Molecules 2004, 9(12), 1194-1207;

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.
Received: 26 April 2004 / Accepted: 10 August 2004 / Published: 31 December 2004
Full-Text   |   PDF [243 KB, uploaded 18 June 2014]   |  


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

Figure 1

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

MDPI and ACS Style

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

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top