Summary of Study ST000441

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR000340. The data can be accessed directly via it's Project DOI: 10.21228/M85G6J This work is supported by NIH grant, U2C- DK119886.

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Study IDST000441
Study TitleMetabolomic Profiling of the Malaria Box Reveals Antimalarial Target Pathways
Study SummaryHere we interrogated the in vitro metabolic effects of 189 drugs (including 169 of the drug-like compounds from the Malaria Box) using ultra-high performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting metabolic fingerprints provide information on the parasite biochemical pathways affected by pharmacologic intervention and offer a critical blueprint for selecting and advancing lead compounds as next-generation antimalarial drugs. Our results reveal several major classes of metabolic disruption, which allow us to predict the mode-of-action (MoA) for many of the Malaria Box compounds.
Institute
Pennsylvania State University
Last NameLlinás
First NameManuel
AddressW126 Millenium Science Complex, University Park, PA 16802
Emailmanuel@psu.edu
Phone(814) 867-3527
Submit Date2016-07-11
Publicationsdoi: 10.1128/AAC.01224-16
Raw Data File Type(s)raw(Thermo)
Analysis Type DetailLC-MS
Release Date2016-12-22
Release Version1
Manuel Llinás Manuel Llinás
https://dx.doi.org/10.21228/M85G6J
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Combined analysis:

Analysis ID AN000692
Analysis type MS
Chromatography type Reversed phase
Chromatography system Thermo Exactive Orbitrap Plus
Column Phenomenex Synergi Hydro RP (100 x 2mm,2.5um)
MS Type ESI
MS instrument type Orbitrap
MS instrument name Thermo Q Exactive Plus Orbitrap
Ion Mode NEGATIVE
Units log2 fold change vs untreated

Chromatography:

Chromatography ID:CH000501
Chromatography Summary:See Wenyun Lu et al Anal. Chem. 2010 or SA Cobbold et al JBC 2013 for detailed chromatography description
Instrument Name:Thermo Exactive Orbitrap Plus
Column Name:Phenomenex Synergi Hydro RP (100 x 2mm,2.5um)
Internal Standard:13C4, 15N1-Aspartate
Preconditioning:Water Blanks
Chromatography Type:Reversed phase
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