Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 51, Issue 11, Pages 3005-3016Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci2001764
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Funding
- King Abdullah University of Science and Technology (KAUST) [KUK-I1-012-43]
- Human Frontier Science Program [HFSP-RGP0054/2006-C]
- FIRB Italbionet and Proteomica
- Ministery of Health [Onc_Ord 25/07]
- Fondazione Roma
- IIT SEED
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Plasmodium falciparum and Schistosoma mansonii are the parasites responsible for most of the malaria and schistosomiasis cases in the world. Notwithstanding their many differences, the two agents have striking similarities in that they both are blood feeders and are targets of an overlapping set of drugs, including the well-known artemether molecule. Here we explore the possibility of using the known information about the mode of action of artemether in Plasmodium to identify the molecular target of the drug in Schistosoma and provide evidence that artemether binds to SmSERCA, a putative Ca2+-ATPase of Schistosoma We also predict the putative binding mode of the molecule for both its Plasmodium and Schistosoma targets. Our analysis of the mode of binding of artemether to Ca2+-ATPases also provides an explanation for the apparent paradox that, although the molecule has no side effect in humans, it has been shown to possess antitumoral activity.
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