Letters in Drug Design & Discovery

G. Perry
University of Texas
San Antonio, TX
USA
Email: lddd@benthamscience.org

Back

Sesquiterpene Lactones with Anti-Hepatitis C Virus Activity Using Molecular Descriptors

Author(s): Michelle Rossini, Marcus Tullius Scotti, Mauro Vicentini Correia, Harold Hilarion Fokoue, Luciana Scotti, Francisco Jaime Bezerra Mendonca Junior, Marcelo Sobral da Silva, Vicente de Paulo Emerenciano.

Abstract:

Hepatitis C is a worldwide public health problem. The available therapies are limited by their partial effectiveness and with meaningful side-effects. Sesquiterpene lactones (SLs) are a group of natural products with a wide variety of chemical structures and biological activities associated. There are few studies about the influence of the molecular structure of SLs for the anti-hepatitis C virus activity. In the present work, SLs are investigated in a subgenomic RNA replicon assay system and were analyzed using multiple linear regression along with self-organizing maps with DRAGON descriptors in order to identify the structural requirements for their biological activity and to predict the inhibitory potency of SLs. Characteristics such as stereochemistry and electronic effects demonstrated to be important for their anti-HCV activity, and the SOM produced a clear separation betwenn active and inactive compounds. Therefore, it is possible to use this map as a filter for virtual screening to predict the anti-HCV activity of SLs.

Keywords: Anti-hepatitis C virus, artificial neural network , descriptors, QSAR, self-organizing maps, sesquiterpene lactones

Order Reprints Order Eprints Rights & PermissionsPrintExport

Article Details

VOLUME: 9
ISSUE: 9
Year: 2012
Page: [881 - 890]
Pages: 10
DOI: 10.2174/157018012803307969
Price: $58