{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002011","ANALYSIS_ID":"AN003278","VERSION":"1","CREATED_ON":"December 13, 2021, 8:49 am"},

"PROJECT":{"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":"The 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"},

"STUDY":{"STUDY_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.","STUDY_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_TYPE":"Cultured cells","SUBJECT_SPECIES":"Plasmodium falciparum","TAXONOMY_ID":"5833","GENOTYPE_STRAIN":"3D7"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"ATQ1",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"ATQ1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ2",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"ATQ2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ3",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"ATQ3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MLN1028_1",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MLN1028_1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MLN1028_2",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MLN1028_2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MLN1028_3",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MLN1028_3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"KAI407-1",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"KAI407-1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"KAI407-2",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"KAI407-2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"KAI407-3",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"KAI407-3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV030084-1",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV030084-1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV030084-2",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV030084-2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV030084-3",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV030084-3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV652103_1",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV652103_1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV652103_2",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV652103_2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV652103_3",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV652103_3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1900328_1",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV1900328_1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1900328_2",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV1900328_2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1900328_3",
"Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"MMV1900328_3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"ND1",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"ND1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"ND2",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"ND2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"ND3",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"ND3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"Pool1",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"Pool1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"Pool2",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"Pool2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"Pool3",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"Pool3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"Blank1",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"Blank1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"Blank2",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"Blank2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"Blank3",
"Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"},
"Additional sample data":{"RAW_FILE_NAME":"Blank3.mzXML"}
}
],
"COLLECTION":{"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_SUMMARY":"Purified iRBCs were treated with 10XIC50 drug for 2.5 hours"},

"SAMPLEPREP":{"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"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000 RS","COLUMN_NAME":"Water XSelect HSS T3 C18 (100 x 2.1mm, 2.5um)"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Exactive Plus Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"El-Maven for feature assignments"},

"MS_METABOLITE_DATA":{
"Units":"peak area",

"Data":[{"Metabolite":"aspartate (standard)","MLN1028_1":"773579904","MLN1028_2":"975381888","MLN1028_3":"851574752","ATQ1":"788834416","ATQ2":"957113920","ATQ3":"941478080","Blank1":"270483320","Blank2":"269379807","Blank3":"233637629.5","ND1":"1184074112","ND2":"1284914848","ND3":"1277647680","Pool1":"1853112032","Pool2":"1072015648","Pool3":"743038976"},{"Metabolite":"chlorpropamide","MLN1028_1":"461230592","MLN1028_2":"527805216","MLN1028_3":"541781184","ATQ1":"530177024","ATQ2":"534346304","ATQ3":"514998464","Blank1":"508201824","Blank2":"555134784","Blank3":"493386304","ND1":"542695360","ND2":"557661760","ND3":"540448576","Pool1":"871741120","Pool2":"585539008","Pool3":"423660864"},{"Metabolite":"Phenol Red","MLN1028_1":"89729936","MLN1028_2":"128354408","MLN1028_3":"102440872","ATQ1":"102638352","ATQ2":"139175872","ATQ3":"128058168","Blank1":"448971.72","Blank2":"17506.21","Blank3":"46333.68","ND1":"130946064","ND2":"145797936","ND3":"143586592","Pool1":"193366080","Pool2":"124716120","Pool3":"89542936"},{"Metabolite":"alanine/sarcosine","MLN1028_1":"5947840","MLN1028_2":"5595113.5","MLN1028_3":"8671731","ATQ1":"11282399","ATQ2":"10779817","ATQ3":"11006361","Blank1":"2315456","Blank2":"1214690.25","Blank3":"1065950.38","ND1":"12572182","ND2":"9350469","ND3":"11773505","Pool1":"9156597","Pool2":"7616342.5","Pool3":"9951434"},{"Metabolite":"lactate","MLN1028_1":"311144408","MLN1028_2":"249850542","MLN1028_3":"254031256","ATQ1":"263112712","ATQ2":"220087908","ATQ3":"257542992","Blank1":"265445226","Blank2":"249064141","Blank3":"294376908","ND1":"269427428","ND2":"256100838","ND3":"263528516","Pool1":"266231340","Pool2":"282714524","Pool3":"256731372"},{"Metabolite":"4-aminobutyrate","MLN1028_1":"49383564","MLN1028_2":"64877228","MLN1028_3":"60893772","ATQ1":"75807368","ATQ2":"89047320","ATQ3":"90380576","Blank1":"626329.38","Blank2":"413485.19","Blank3":"532616.06","ND1":"84114752","ND2":"88972648","ND3":"86668888","Pool1":"126943128","Pool2":"78006144","Pool3":"55610688"},{"Metabolite":"serine","MLN1028_1":"36752772","MLN1028_2":"38234200","MLN1028_3":"41621880","ATQ1":"46049200","ATQ2":"53074440","ATQ3":"61011072","Blank1":"15784676","Blank2":"9454740","Blank3":"10239086","ND1":"57034368","ND2":"52621968","ND3":"56110416","Pool1":"41895756","Pool2":"47154268","Pool3":"41977896"},{"Metabolite":"proline","MLN1028_1":"85201616","MLN1028_2":"110286736","MLN1028_3":"99585288","ATQ1":"104894816","ATQ2":"130662656","ATQ3":"125397416","Blank1":"5279349.5","Blank2":"2821747.5","Blank3":"3119147","ND1":"122929296","ND2":"126755728","ND3":"129824344","Pool1":"165066032","Pool2":"115718816","Pool3":"94943120"},{"Metabolite":"fumarate","MLN1028_1":"4899667","MLN1028_2":"5277472","MLN1028_3":"4824237.5","ATQ1":"6832882","ATQ2":"7767168","ATQ3":"7781559","Blank1":"1773550","Blank2":"1880314.38","Blank3":"1758564.5","ND1":"9207268","ND2":"9083209","ND3":"8617450","Pool1":"10613845","Pool2":"6882842","Pool3":"5208766"},{"Metabolite":"maleic acid","MLN1028_1":"20841539.75","MLN1028_2":"23153526","MLN1028_3":"18123358","ATQ1":"38308612","ATQ2":"42431766","ATQ3":"43115691","Blank1":"15557621.88","Blank2":"13857318.75","Blank3":"13976393.5","ND1":"24164137.5","ND2":"24826254","ND3":"32474143","Pool1":"35458286","Pool2":"26821385","Pool3":"12535502.62"},{"Metabolite":"2-keto-isovalerate","MLN1028_1":"230882000","MLN1028_2":"251155456","MLN1028_3":"235570800","ATQ1":"222912832","ATQ2":"238152144","ATQ3":"231311072","Blank1":"236265232","Blank2":"236180448","Blank3":"215964576","ND1":"228796960","ND2":"246822432","ND3":"224631440","Pool1":"253965760","Pool2":"226983152","Pool3":"233062224"},{"Metabolite":"valine","MLN1028_1":"181947264","MLN1028_2":"267981760","MLN1028_3":"202185056","ATQ1":"225575232","ATQ2":"317074624","ATQ3":"309813312","Blank1":"5144451.5","Blank2":"3450249.25","Blank3":"2752698.75","ND1":"300321568","ND2":"322087200","ND3":"323217856","Pool1":"429497888","Pool2":"261027728","Pool3":"190732464"},{"Metabolite":"succinate/Methylmalonic acid","MLN1028_1":"60017900","MLN1028_2":"80039640","MLN1028_3":"76908032","ATQ1":"74140416","ATQ2":"85829128","ATQ3":"82557736","Blank1":"32781336","Blank2":"28962692","Blank3":"32575326","ND1":"89633568","ND2":"94975664","ND3":"94519592","Pool1":"118195992","Pool2":"74565024","Pool3":"56350648"},{"Metabolite":"threonine/homoserine","MLN1028_1":"39808540","MLN1028_2":"40596072","MLN1028_3":"35928668","ATQ1":"43653564","ATQ2":"49801404","ATQ3":"48406136","Blank1":"4645549.5","Blank2":"3162606.75","Blank3":"3401308.5","ND1":"54284544","ND2":"48846476","ND3":"48692224","Pool1":"54790880","Pool2":"44332480","Pool3":"39346384"},{"Metabolite":"cysteine","MLN1028_1":"39662.24","MLN1028_2":"188296.44","MLN1028_3":"13629.55","ATQ1":"19097.55","ATQ2":"56743.8","ATQ3":"17349.63","Blank1":"0","Blank2":"0","Blank3":"5229.14","ND1":"53135.94","ND2":"96386.34","ND3":"81916.18","Pool1":"76925.14","Pool2":"189620.48","Pool3":"73128.51"},{"Metabolite":"nicotinate","MLN1028_1":"1722018.5","MLN1028_2":"2201224.5","MLN1028_3":"2180426","ATQ1":"1859611.38","ATQ2":"2555137.25","ATQ3":"2831920.75","Blank1":"304474.19","Blank2":"321965.53","Blank3":"182721.31","ND1":"2493476.75","ND2":"2388253.25","ND3":"2205133.5","Pool1":"3931379.25","Pool2":"2362034.5","Pool3":"1646952.62"},{"Metabolite":"Pyroglutamic 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}

}