Natural Products Biological Screening and Ligand-Based Virtual Screening for the Discovery of New Antileishmanial Agents
Fernanda C. Costa,
Ricardo P. Nicoluci,
Waldireny C. Rocha,
Paulo C. Vieira,
Otavio H. Thiemann,
Adriano D. Andricopulo.
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
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