{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002011","ANALYSIS_ID":"AN003279","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":"Phenol Red","MMV652103_1":"6373071.5","MMV652103_2":"12270011","MMV652103_3":"3947180","MMV1900328_1":"418297.5","MMV1900328_2":"11757243","MMV1900328_3":"3926078.75","Blank1":"11261.04","Blank2":"8757.16","Blank3":"0","ND1":"8505476","ND2":"10388292","ND3":"776519.69","Pool1":"10749617","Pool2":"6660928","Pool3":"134769.91"},{"Metabolite":"aspartate (standard)","MMV652103_1":"51255880","MMV652103_2":"53142418","MMV652103_3":"26861206","MMV1900328_1":"8189656.25","MMV1900328_2":"46261628","MMV1900328_3":"26188586","Blank1":"24275806.5","Blank2":"18036406.72","Blank3":"1898864.32","ND1":"54380418","ND2":"54433708","ND3":"13456608.5","Pool1":"46899476","Pool2":"37171543","Pool3":"2077525.56"},{"Metabolite":"chlorpropamide","MMV652103_1":"28547786","MMV652103_2":"35622032","MMV652103_3":"15187349","MMV1900328_1":"1952740","MMV1900328_2":"36763052","MMV1900328_3":"11436997","Blank1":"38098832","Blank2":"20576694","Blank3":"1111184.25","ND1":"36615744","ND2":"37893860","ND3":"3218832.25","Pool1":"36951168","Pool2":"24978194","Pool3":"660499.56"},{"Metabolite":"alanine/sarcosine","MMV652103_1":"1643103.12","MMV652103_2":"461696.88","MMV652103_3":"287381.78","MMV1900328_1":"134815.67","MMV1900328_2":"325203.19","MMV1900328_3":"227655.92","Blank1":"354768","Blank2":"172528.44","Blank3":"45894.49","ND1":"595742","ND2":"539617.94","ND3":"157665.69","Pool1":"467650.66","Pool2":"433033.66","Pool3":"35546.26"},{"Metabolite":"lactate","MMV652103_1":"60849108","MMV652103_2":"33793916","MMV652103_3":"19084578","MMV1900328_1":"7118038","MMV1900328_2":"34221524","MMV1900328_3":"24475528","Blank1":"12292573","Blank2":"5263984","Blank3":"772863","ND1":"19084366","ND2":"29156344","ND3":"11560820","Pool1":"32017166","Pool2":"26781766","Pool3":"2659495.75"},{"Metabolite":"4-aminobutyrate","MMV652103_1":"4825243.5","MMV652103_2":"5966424.5","MMV652103_3":"3273657.25","MMV1900328_1":"936319.75","MMV1900328_2":"5340459.5","MMV1900328_3":"2844874","Blank1":"36316.36","Blank2":"18564.46","Blank3":"5074.98","ND1":"6496909.5","ND2":"6376770","ND3":"1437531","Pool1":"5999917.5","Pool2":"4488490.5","Pool3":"254501.75"},{"Metabolite":"serine","MMV652103_1":"11815680","MMV652103_2":"3657739.25","MMV652103_3":"1501616.62","MMV1900328_1":"980047.25","MMV1900328_2":"2027014.88","MMV1900328_3":"1501517","Blank1":"2244658.25","Blank2":"1050244.75","Blank3":"274533.91","ND1":"3182637.25","ND2":"3341180","ND3":"904867.69","Pool1":"3011340.25","Pool2":"2335378.75","Pool3":"183935.86"},{"Metabolite":"glycerate","MMV652103_1":"163633.69","MMV652103_2":"166860","MMV652103_3":"135056.8","MMV1900328_1":"77047.52","MMV1900328_2":"672406.44","MMV1900328_3":"127670.62","Blank1":"184739.88","Blank2":"108938.94","Blank3":"126586.15","ND1":"157563.86","ND2":"200954.75","ND3":"937279.25","Pool1":"328389.47","Pool2":"298152.31","Pool3":"83832.66"},{"Metabolite":"proline","MMV652103_1":"6873152","MMV652103_2":"9283023","MMV652103_3":"3223223","MMV1900328_1":"1171857.12","MMV1900328_2":"6386601.5","MMV1900328_3":"4292988.5","Blank1":"538403.81","Blank2":"211961.08","Blank3":"65966.35","ND1":"5663659.5","ND2":"6277952","ND3":"1356753.62","Pool1":"6495695.5","Pool2":"4991921.5","Pool3":"310363.56"},{"Metabolite":"maleic acid","MMV652103_1":"290476.94","MMV652103_2":"331122.97","MMV652103_3":"144437.16","MMV1900328_1":"53211.63","MMV1900328_2":"282624.25","MMV1900328_3":"132298.58","Blank1":"236588.67","Blank2":"163601.83","Blank3":"18748.75","ND1":"234501.5","ND2":"236071.69","ND3":"194963.92","Pool1":"284327.22","Pool2":"217069.14","Pool3":"17384.22"},{"Metabolite":"fumarate","MMV652103_1":"508401.16","MMV652103_2":"480852.41","MMV652103_3":"204591.2","MMV1900328_1":"63404.57","MMV1900328_2":"293656.47","MMV1900328_3":"183303","Blank1":"32789.38","Blank2":"18891.88","Blank3":"2611.97","ND1":"454962.97","ND2":"448264.09","ND3":"174504.58","Pool1":"460038.47","Pool2":"356973.25","Pool3":"34973.65"},{"Metabolite":"2-keto-isovalerate","MMV652103_1":"1719430.38","MMV652103_2":"1960876","MMV652103_3":"1192645.12","MMV1900328_1":"359509.84","MMV1900328_2":"2017418.38","MMV1900328_3":"1108086.88","Blank1":"1973483.38","Blank2":"1418513.5","Blank3":"262401.03","ND1":"1935485.12","ND2":"1975341","ND3":"520959.91","Pool1":"2022669.38","Pool2":"1564518.38","Pool3":"172875.88"},{"Metabolite":"valine","MMV652103_1":"19928634","MMV652103_2":"28567816","MMV652103_3":"10520311","MMV1900328_1":"2929745","MMV1900328_2":"21860904","MMV1900328_3":"14652117","Blank1":"878969","Blank2":"387649.53","Blank3":"114628.72","ND1":"15331467","ND2":"18544002","ND3":"4370556","Pool1":"20360720","Pool2":"16078368","Pool3":"825824.69"},{"Metabolite":"succinate/Methylmalonic acid","MMV652103_1":"1595558.63","MMV652103_2":"1809216.19","MMV652103_3":"1134395.09","MMV1900328_1":"350067.33","MMV1900328_2":"1268572.72","MMV1900328_3":"1012625.5","Blank1":"654362.76","Blank2":"406268.67","Blank3":"52039.6","ND1":"2322708","ND2":"2541183","ND3":"1923498.69","Pool1":"2524964.88","Pool2":"2029693.37","Pool3":"173936.98"},{"Metabolite":"threonine/homoserine","MMV652103_1":"7132650","MMV652103_2":"3237599.25","MMV652103_3":"2346418.25","MMV1900328_1":"568600.94","MMV1900328_2":"4339453.5","MMV1900328_3":"2105127.5","Blank1":"755794.06","Blank2":"300552.41","Blank3":"89741.69","ND1":"5113233.5","ND2":"4707644","ND3":"1166831.88","Pool1":"4579663.5","Pool2":"3714556.75","Pool3":"167243.14"},{"Metabolite":"nicotinate","MMV652103_1":"23886.63","MMV652103_2":"35637.3","MMV652103_3":"15914.08","MMV1900328_1":"5735.08","MMV1900328_2":"29144.01","MMV1900328_3":"16981.49","Blank1":"9880.4","Blank2":"5614.84","Blank3":"1835.94","ND1":"19063.54","ND2":"31010.21","ND3":"6707.88","Pool1":"27402.74","Pool2":"21746.3","Pool3":"2904.56"},{"Metabolite":"taurine","MMV652103_1":"473651.38","MMV652103_2":"253685.44","MMV652103_3":"209565.48","MMV1900328_1":"87149.08","MMV1900328_2":"268166.22","MMV1900328_3":"118767.95","Blank1":"111402.57","Blank2":"38273.67","Blank3":"49559.48","ND1":"605196.38","ND2":"511608.38","ND3":"138724.59","Pool1":"503633.16","Pool2":"358683.25","Pool3":"16972.77"},{"Metabolite":"Pyroglutamic 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}

}