Planta Med 2010; 76 - SL_6
DOI: 10.1055/s-0030-1264244

Pharmacophore-guided elucidation of the active principle from natural compounds

D Schuster 1, G Wolber 2
  • 1University of Innsbruck, Institute of Pharmacy Pharmaceutical Chemistry, Computer-Aided Molecular Design Group, Innrain 52c, 6020 Innsbruck, Austria
  • 2Freie Universität Berlin, Institute of Pharmacy/Pharmaceutical Chemistry, Königin-Luise-Str. 2+4 Raum 275 Vorderhaus, 14195 Berlin, Germany

Pharmacophore-based virtual screening is broadly applied to predict bioactivities of small molecules. [1] One pharmacophore model represents chemical features of a compound that are required for a specific biological response, for example a specific arrangement of hydrophobic areas and hydrogen bonds. When a large number of such models is combined, the pharmacological profile of a compound can be predicted, including potential desired and adverse effects. This so-called pharmacophoric profile can guide the identification of biological effects of natural products. [2] The approach especially aims to elucidate the active principle of traditionally used herbal and fungal remedies, thereby accelerating the identification of their molecular mode-of-action. This presentation will introduce the concept of pharmacophoric profiling, describe the setup and data analysis of a profiling run, and show successful application examples to natural products.

Acknowledgements: This work was supported by the Austian Science Fund (FWF, NFN-project DNTI, No. S107020-B03, a Young Talents Grant, and the Erika Cremer Habilitation Program, both from the University of Innsbruck).

References: 1. Langer T., Hofmann R. (2007) Pharmacophores and Pharmacophore Searches. Wiley-VCH, Weinheim, Germany.

2. Rollinger JM. (2009) Phytochem. Lett. 2: 53–58.