Letters in Drug Design & Discovery

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

Back

Natural Products Biological Screening and Ligand-Based Virtual Screening for the Discovery of New Antileishmanial Agents

Author(s): Fernanda C. Costa, Ricardo P. Nicoluci, Marcio Silva, Waldireny C. Rocha, Paulo C. Vieira, Glaucius Oliva, Otavio H. Thiemann, Adriano D. Andricopulo.

Abstract:

In the course of our research program to discover novel antileishmanial agents, a biological screening of natural products against Leishmania major promastigotes allowed the identification of a furoquinoline alkaloid (1) and a furanocoumarin (2) as new hits. Subsequently, an integrated ligand-based virtual screening approach was employed to search for new antileishmanial compounds using these naturally occurring molecules as templates. Fourteen out of 40 compounds selected from a database of about 800,000 compounds (extracted from ZINC, a free database for virtual screening) were experimentally confirmed to possess significant in vitro antileishmanial properties. The application of ligand-based virtual screening as a complementary approach to experimental natural product screening was a useful strategy to facilitate the identification of new promising lead candidates.

Keywords: Leishmaniasis, Natural products, Screening, Similarity, Drug design, Ligand-based virtual screening

Order Reprints Order Eprints Rights & PermissionsPrintExport

Article Details

VOLUME: 5
ISSUE: 3
Year: 2008
Page: [158 - 161]
Pages: 4
DOI: 10.2174/157018008784083956
Price: $58