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Discovery of new antimalarials from commercial drugs by in silico and in vitro screening | Descubrimiento de nuevos antimaláricos a partir de fármacos conocidos mediante cribado in silico e in vitro

AuthorsTugores, Y. M.; Marcel, A. M.; Ponce, Y. M.; Arán, Vicente J. ; García-Trevijano, J. A. E.; Thu, H. L. T.; García Sánchez, Roy N.; Barrio, Alicia G.
Issue Date2012
PublisherReal Academia Nacional de Farmacia (España)
CitationAnales de la Real Academia Nacional de Farmacia 78: 401- 416 (2012)
AbstractIncreased efforts in antimalarial drug discovery are urgently needed. This paper applies a virtual screening protocol consisting of different computational filters in order to identify new antimalarial scaffolds from a structurally diverse library. This procedure has retained 38 new virtual hit which 12 were selected for experimental evaluation against Plasmodium falciparum, 3 of them showed significant antimalarial activity. These compounds have diverse chemical structures unrelated to existing antimalarial drugs can therefore be considered as new lead compounds, which leave an open door to the development of new antimalarials.
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