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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Project:

Project ID:PR000340
Project DOI:doi: 10.21228/M85G6J
Project Title:Metabolomic Profiling of the Malaria Box Reveals Antimalarial Target Pathways
Project Summary:Here 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 Name:Llinás
First Name:Manuel
Address:W126 Millenium Science Complex, University Park, PA 16802
Email:manuel@psu.edu
Phone:(814) 867-3527

Subject:

Subject ID:SU000462
Subject Type:MACS purified infected RBCs
Subject Species:Plasmodium falciparum
Taxonomy ID:5833
Species Group:Microorganism

Factors:

Subject type: MACS purified infected RBCs; Subject species: Plasmodium falciparum (Factor headings shown in green)

mb_sample_id local_sample_id Drug
SA022350AtovaquoneAtovaquone
SA022349AZ412AZ412
SA022351ChloroquineChloroquine
SA022352DDD498DDD498
SA022355DeoxyglucoseDeoxyglucose
SA022353DSM1DSM1
SA022354DSM265DSM265
SA022356ELQ-300ELQ-300
SA022357KAF156_analogueKAF156_analogue
SA022358KAF246KAF246
SA022359MMV000248MMV000248
SA022360MMV000356MMV000356
SA022361MMV000483MMV000483
SA022362MMV000498MMV000498
SA022363MMV000561MMV000561
SA022364MMV000563MMV000563
SA022365MMV000620MMV000620
SA022366MMV000634MMV000634
SA022367MMV000653MMV000653
SA022368MMV000662MMV000662
SA022369MMV000760MMV000760
SA022370MMV000788MMV000788
SA022371MMV000848MMV000848
SA022372MMV000963MMV000963
SA022373MMV000972MMV000972
SA022374MMV001038MMV001038
SA022375MMV001049MMV001049
SA022376MMV001230MMV001230
SA022377MMV001246MMV001246
SA022378MMV001255MMV001255
SA022379MMV001344MMV001344
SA022380MMV006087MMV006087
SA022381MMV006188MMV006188
SA022382MMV006278MMV006278
SA022383MMV006319MMV006319
SA022384MMV006427MMV006427
SA022385MMV006429MMV006429
SA022386MMV006455MMV006455
SA022387MMV006545MMV006545
SA022388MMV006587MMV006587
SA022389MMV006704MMV006704
SA022390MMV006706MMV006706
SA022391MMV006767MMV006767
SA022392MMV006820MMV006820
SA022393MMV006913MMV006913
SA022394MMV006937MMV006937
SA022395MMV007116MMV007116
SA022396MMV007430MMV007430
SA022397MMV007564MMV007564
SA022398MMV007571MMV007571
SA022399MMV007617MMV007617
SA022400MMV007808MMV007808
SA022401MMV007839MMV007839
SA022402MMV007875MMV007875
SA022403MMV007881MMV007881
SA022404MMV007906MMV007906
SA022405MMV007907MMV007907
SA022406MMV007977MMV007977
SA022407MMV007978MMV007978
SA022408MMV008127MMV008127
SA022409MMV008138MMV008138
SA022410MMV008149MMV008149
SA022411MMV008212MMV008212
SA022412MMV008270MMV008270
SA022413MMV008956MMV008956
SA022414MMV009063MMV009063
SA022415MMV009108MMV009108
SA022416MMV011099MMV011099
SA022417MMV011256MMV011256
SA022418MMV011259MMV011259
SA022419MMV011567MMV011567
SA022420MMV011576MMV011576
SA022421MMV011795MMV011795
SA022422MMV011944MMV011944
SA022423MMV018984MMV018984
SA022424MMV019017MMV019017
SA022425MMV019064MMV019064
SA022426MMV019066MMV019066
SA022427MMV019074MMV019074
SA022428MMV019110MMV019110
SA022429MMV019124MMV019124
SA022430MMV019127MMV019127
SA022431MMV019202MMV019202
SA022432MMV019258MMV019258
SA022433MMV019266MMV019266
SA022434MMV019313MMV019313
SA022435MMV019662MMV019662
SA022436MMV019670MMV019670
SA022437MMV019700MMV019700
SA022438MMV019738MMV019738
SA022439MMV019758MMV019758
SA022440MMV019780MMV019780
SA022441MMV019871MMV019871
SA022442MMV020275MMV020275
SA022443MMV020439MMV020439
SA022444MMV020490MMV020490
SA022445MMV020492MMV020492
SA022446MMV020500MMV020500
SA022447MMV020505MMV020505
SA022448MMV020548MMV020548
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Collection:

Collection ID:CO000456
Collection Summary:Cells were pelleted and the media aspirated prior to methanol extraction
Sample Type:Plasmodium cells

Treatment:

Treatment ID:TR000476
Treatment Summary:Magnetically purified iRBCs (~20uL) were treated with >2XIC50 drug for 2.5 hours

Sample Preparation:

Sampleprep ID:SP000469
Sampleprep Summary:90% Methanol/10% water at 50:1 solvent/cell pellet followed by vortexing and clarification via centrifugation
Processing Method:Lysis
Processing Storage Conditions:4 C
Extract Cleanup:Clarification via centrifugation followed by nitrogen drying
Extract Storage:-80 C
Sample Resuspension:6X pellet volume of HPLC H2O
Sample Spiking:Internal Standard 13C4, 15N1-Aspartate used for sample preparation normalizer

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

MS:

MS ID:MS000615
Analysis ID:AN000692
Instrument Name:Thermo Q Exactive Plus Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
Ion Mode:NEGATIVE
Fragmentation Method:None
Mass Accuracy:<1 ppm
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