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Polygala boliviensis  is found in the Brazilian semiarid region. This specie is little chemically and biologically studied.  Polygala  spp. have different metabolites, especially coumarins. Studies indicate that coumarins have antimalarial potential, denoting the importance of researching new active compounds from plants, since the resistance of  Plasmodium  strains to conventional therapy has increased. The present study aimed to evaluate the antiplasmodial activity of auraptene and poligalen against a chloroquine-resistant strain of  Plasmodium falciparum . Coumarins were isolated from  P. boliviensis  by open column chromatography and identified by Nuclear Magnetic Resonance Spectroscopy. A cytotoxicity assay was carried out using MTT test, and the  in vitro  antiplasmodial activity was evaluated using the W2 strain. The antiplasmodial activity results found were IC 50 =0.171 ± 0.016 for auraptene and 0.164 ± 0.012 for poligalen; the selectivity indexes were 78.71 and 609.76, respectively. Inverse virtual screening in the BRAMMT database by OCTOPUS 1.2 was applied to coumarins to find potential  P. falciparum  targets and showed higher affinity energy of auraptene for purine nucleoside phosphorylase (PfPNP) and of poligalen for dihydroorotate dehydrogenase (PfDHODH). Molecular Dynamics studies (MD and MM-GBSA) approach were applied to calculate binding energies against selected  P. falciparum  targets and showed that all coumarins were stable at the binding site during simulations. Furthermore, energies were favorable for complexation. This is the first report of auraptene in  P. boliviensis  species and of  in vitro  antiplasmodial activity of auraptene and poligalen.  In silico  studies indicated that the mechanism of action of coumarins is the inhibition of PfPNP and PfDHODH. Communicated by Ramaswamy H. Sarma

Antiplasmodial activity of coumarins isolated from Polygala boliviensis : in vitro and in silico studies