Summary of Study ST002011

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 PR001275. The data can be accessed directly via it's Project DOI: 10.21228/M8WX21 This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST002011
Study TitleThe anticancer human mTOR inhibitor MLN0128/Sapanisertib with potent multistage in vitro antiplasmodium activity and in vivo antimalarial efficacy in a humanised mouse model is an inhibitor of multiple Plasmodium falciparum kinases.
Study SummaryHere we interrogated the in vitro metabolic effects of 6 drugs 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 distinctions between compounds with polypharmacological effects.
Institute
Pennsylvania State University
DepartmentDepartment of Biochemistry and Molecular Biology
Last NameLlinas
First NameManuel
AddressW126 Millenium Science Complex, University Park, PA 16802
Emailmanuel@psu.edu
Phone814-867-3527
Submit Date2021-12-08
Raw Data AvailableYes
Analysis Type DetailLC-MS
Release Date2022-11-02
Release Version1
Manuel Llinas Manuel Llinas
https://dx.doi.org/10.21228/M8WX21
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR001275
Project DOI:doi: 10.21228/M8WX21
Project Title:The anticancer human mTOR inhibitor MLN0128/Sapanisertib with potent multistage in vitro antiplasmodium activity and in vivo antimalarial efficacy in a humanised mouse model is an inhibitor of multiple Plasmodium falciparum kinases.
Project Type:Treatment 10xIC50 of Antimalarials
Project Summary:Here we interrogated the in vitro metabolic effects of 6 drugs 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 distinctions between compounds with polypharmacological effects.
Institute:Pennsylvania State University
Department:Department of Biochemistry and Molecular Biology
Last Name:Llinas
First Name:Manuel
Address:W126 Millenium Science Complex, University Park, PA 16802
Email:manuel@psu.edu
Phone:814-867-3527

Subject:

Subject ID:SU002092
Subject Type:Cultured cells
Subject Species:Plasmodium falciparum
Taxonomy ID:5833
Genotype Strain:3D7
Species Group:Unicellular parasites

Factors:

Subject type: Cultured cells; Subject species: Plasmodium falciparum (Factor headings shown in green)

mb_sample_id local_sample_id Concentration Treatment time Parasite Stage
SA188316ATQ110X IC50 2.5 hours MACS purified Troph
SA188317MMV652103_110X IC50 2.5 hours MACS purified Troph
SA188318MMV030084-310X IC50 2.5 hours MACS purified Troph
SA188319MMV652103_310X IC50 2.5 hours MACS purified Troph
SA188320MMV1900328_110X IC50 2.5 hours MACS purified Troph
SA188321MMV1900328_310X IC50 2.5 hours MACS purified Troph
SA188322MMV1900328_210X IC50 2.5 hours MACS purified Troph
SA188323MMV030084-210X IC50 2.5 hours MACS purified Troph
SA188324MMV652103_210X IC50 2.5 hours MACS purified Troph
SA188325ATQ310X IC50 2.5 hours MACS purified Troph
SA188326MMV030084-110X IC50 2.5 hours MACS purified Troph
SA188327ATQ210X IC50 2.5 hours MACS purified Troph
SA188328MLN1028_210X IC50 2.5 hours MACS purified Troph
SA188329MLN1028_110X IC50 2.5 hours MACS purified Troph
SA188330KAI407-310X IC50 2.5 hours MACS purified Troph
SA188331MLN1028_310X IC50 2.5 hours MACS purified Troph
SA188332KAI407-210X IC50 2.5 hours MACS purified Troph
SA188333KAI407-110X IC50 2.5 hours MACS purified Troph
SA188334Blank1N/A N/A MACS purified Troph
SA188335Blank2N/A N/A MACS purified Troph
SA188336Blank3N/A N/A MACS purified Troph
SA188337Pool3N/A N/A MACS purified Troph
SA188338ND1N/A N/A MACS purified Troph
SA188339ND2N/A N/A MACS purified Troph
SA188340ND3N/A N/A MACS purified Troph
SA188341Pool1N/A N/A MACS purified Troph
SA188342Pool2N/A N/A MACS purified Troph
Showing results 1 to 27 of 27

Collection:

Collection ID:CO002085
Collection Summary:Cells were pelleted and the media aspirated then a 1xPBS wash that was aspirated prior to quench and extraction.
Sample Type:Pf infected RBCs

Treatment:

Treatment ID:TR002104
Treatment Summary:Purified iRBCs were treated with 10XIC50 drug for 2.5 hours

Sample Preparation:

Sampleprep ID:SP002098
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?
Extraction Method:See SA Cobbold et al JBC 2013
Extract Cleanup:Clarification via centrifugation followed by nitrogen drying
Extract Storage:-80?
Sample Spiking:Internal Standard 13C4, 15N1-Aspartate used for sample preparation normalizer

Combined analysis:

Analysis ID AN003277 AN003278 AN003279
Analysis type MS MS MS
Chromatography type Reversed phase Reversed phase Reversed phase
Chromatography system Thermo Dionex Ultimate 3000 RS Thermo Dionex Ultimate 3000 RS Thermo Dionex Ultimate 3000 RS
Column Waters XSelect HSS T3 C18 (100 x 2.1mm,2.5um) Water XSelect HSS T3 C18 (100 x 2.1mm,2.5um) Water XSelect HSS T3 C18 (100 x 2.1mm,2.5um)
MS Type ESI ESI ESI
MS instrument type Orbitrap Orbitrap Orbitrap
MS instrument name Thermo Exactive Plus Orbitrap Thermo Exactive Plus Orbitrap Thermo Exactive Plus Orbitrap
Ion Mode NEGATIVE NEGATIVE NEGATIVE
Units peak area peak area peak area

Chromatography:

Chromatography ID:CH002419
Instrument Name:Thermo Dionex Ultimate 3000 RS
Column Name:Waters XSelect HSS T3 C18 (100 x 2.1mm,2.5um)
Chromatography Type:Reversed phase
  
Chromatography ID:CH002420
Instrument Name:Thermo Dionex Ultimate 3000 RS
Column Name:Water XSelect HSS T3 C18 (100 x 2.1mm,2.5um)
Chromatography Type:Reversed phase
  
Chromatography ID:CH002421
Instrument Name:Thermo Dionex Ultimate 3000 RS
Column Name:Water XSelect HSS T3 C18 (100 x 2.1mm,2.5um)
Chromatography Type:Reversed phase

MS:

MS ID:MS003049
Analysis ID:AN003277
Instrument Name:Thermo Exactive Plus Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:El-Maven for feature assignments
Ion Mode:NEGATIVE
  
MS ID:MS003050
Analysis ID:AN003278
Instrument Name:Thermo Exactive Plus Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:El-Maven for feature assignments
Ion Mode:NEGATIVE
  
MS ID:MS003051
Analysis ID:AN003279
Instrument Name:Thermo Exactive Plus Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:El-Maven for feature assignments
Ion Mode:NEGATIVE
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