Quantitative structure-activity relationships of (+)-anatoxin-a derivatives

David Manallack, Dianne Ellis, David Livingstone

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4 Citations (Scopus)

Abstract

The QSAR of a series of 21 nicotinic agonists, anatoxin-a (AnTX) and derivatives, was investigated using multivariate statistical techniques. Physicochemical properties were calculated for the compounds using computational chemistry. In order to model the structures it was necessary to choose a common conformation. This was achieved by comparison of the structure of AnTX to that of (-)-cytisine, a rigid potent nicotinic agonist. The final data set of 32 molecular descriptors was examined using principal components analysis and non-linear mapping. Examination of the plots produced by these techniques demonstrated significant clustering of both chemical and activity classes. The inclusion of 6 test compounds to these models resulted in satisfactory predictions of their activity for 5 of these compounds.

Original languageEnglish
Pages (from-to)121-128
Number of pages8
JournalNatural Product Letters
Volume4
Issue number2
DOIs
Publication statusPublished - 1 Mar 1994
Externally publishedYes

Keywords

  • Anatoxin-a
  • Molecular Modelling
  • Multivariate Analysis
  • Non-Linear Mapping
  • Principal Components Analysis
  • QSAR

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