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Memórias do Instituto Oswaldo Cruz
Fundação Oswaldo Cruz, Fiocruz
ISSN: 1678-8060
EISSN: 1678-8060
Vol. 110, No. 2, 2015, pp. 255-258
Bioline Code: oc15032
Full paper language: English
Document type: Research Article
Document available free of charge

Memórias do Instituto Oswaldo Cruz, Vol. 110, No. 2, 2015, pp. 255-258

 en Structure-based drug design studies of the interactions of ent-kaurane diterpenes derived from Wedelia paludosa check for this species in other resources with the Plasmodium falciparum check for this species in other resources sarco/endoplasmic reticulum Ca2+-ATPase PfATP6
Guimarães, Daniel Silqueira Martins; da Fonseca, Amanda Luisa; Batista, Ronan; Junior, Moacyr Comar; de Oliveira, Alaíde Braga; Taranto, Alex Gutterres & de Pilla Varotti, Fernando

Abstract

Malaria is responsible for more deaths around the world than any other parasitic disease. Due to the emergence of strains that are resistant to the current chemotherapeutic antimalarial arsenal, the search for new antimalarial drugs remains urgent though hampered by a lack of knowledge regarding the molecular mechanisms of artemisinin resistance. Semisynthetic compounds derived from diterpenes from the medicinal plant Wedelia paludosa check for this species in other resources were tested in silico against the Plasmodium falciparum check for this species in other resources Ca2+-ATPase, PfATP6. This protein was constructed by comparative modelling using the three-dimensional structure of a homologous protein, 1IWO, as a scaffold. Compound 21 showed the best docking scores, indicating a better interaction with PfATP6 than that of thapsigargin, the natural inhibitor. Inhibition of PfATP6 by diterpene compounds could promote a change in calcium homeostasis, leading to parasite death. These data suggest PfATP6 as a potential target for the antimalarial ent-kaurane diterpenes.

Keywords
malaria; ent-kaurane diterpenes; PfATP6; docking; computer aided-drug design

 
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