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SAR and QSAR in Environmental Research Volume 18, 2007 - Issue 7-8
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Original Articles

Prediction of biological activity profiles of cyanobacterial secondary metabolites

J. Devillers CTIS, 3 Chemin de la Gravière, 69140 Rillieux La Pape, FranceCorrespondence[email protected]
,
J. C. Doré Département Régulations, Développement et Diversité Moléculaire, USM 0502, UMR 8041 CNRS, Muséum National d'Histoire Naturelle, 63 rue de Buffon, 75005 Paris, France
,
M. Guyot Département Régulations, Développement et Diversité Moléculaire, USM 0502, UMR 8041 CNRS, Muséum National d'Histoire Naturelle, 63 rue de Buffon, 75005 Paris, France
,
V. Poroikov Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Pogodinskaya Street 10, Moscow 119121, Russia
,
T. Gloriozova Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Pogodinskaya Street 10, Moscow 119121, Russia
,
A. Lagunin Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Pogodinskaya Street 10, Moscow 119121, Russia
&
D. Filimonov Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Pogodinskaya Street 10, Moscow 119121, Russia
 show all
Pages 629-643 | Received 03 May 2007, Accepted 21 Aug 2007, Published online: 26 Nov 2007
 
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Abstract

Over the past decade cyanobacteria have become an interesting source of new classes of pharmacologically active natural products. Some cyanobacterial secondary metabolites (CSMs) are also well known for their toxic effects on living species. The PASS (Prediction of Activity Spectra for Substances) computer program, which is able to simultaneously predict more than one thousand biological and toxicological activities from only the structural formulas of the chemicals, was used to predict the biological activity profile of 681 CSMs. Multivariate methods were employed to structure and analyse this wealth of biological and chemical information. PASS predictions were successfully compared to the available information on the pharmacological and toxicological activity of these compounds.

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