{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002011","ANALYSIS_ID":"AN003277","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":"Waters 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":"chlorpropamide","Blank1":"5.92E+08","Blank2":"6.77E+08","Blank3":"4.67E+08","KAI407-1":"4.94E+08","KAI407-2":"6.36E+08","KAI407-3":"6.87E+08","MMV030084-1":"6.92E+08","MMV030084-2":"4.84E+08","MMV030084-3":"4.66E+08","ND1":"6.78E+08","ND2":"4.66E+08","ND3":"4.88E+08","Pool1":"6.28E+08","Pool2":"6.83E+08"},{"Metabolite":"aspartate (standard)","Blank1":"3.68E+08","Blank2":"3.60E+08","Blank3":"2.35E+08","KAI407-1":"2.12E+08","KAI407-2":"3.04E+08","KAI407-3":"2.88E+08","MMV030084-1":"2.75E+08","MMV030084-2":"2.14E+08","MMV030084-3":"1.99E+08","ND1":"2.85E+08","ND2":"2.23E+08","ND3":"2.11E+08","Pool1":"3.06E+08","Pool2":"2.79E+08"},{"Metabolite":"Phenol Red","Blank1":"126177.5","Blank2":"16290.37","Blank3":"25045.94","KAI407-1":"1.07E+08","KAI407-2":"1.68E+08","KAI407-3":"1.60E+08","MMV030084-1":"1.96E+08","MMV030084-2":"1.41E+08","MMV030084-3":"1.31E+08","ND1":"1.70E+08","ND2":"1.29E+08","ND3":"1.14E+08","Pool1":"1.86E+08","Pool2":"1.66E+08"},{"Metabolite":"pyruvate","Blank1":"3885631","Blank2":"3805325","Blank3":"3374521","KAI407-1":"2.49E+08","KAI407-2":"3.83E+08","KAI407-3":"3.76E+08","MMV030084-1":"4.02E+08","MMV030084-2":"3.54E+08","MMV030084-3":"3.07E+08","ND1":"5.02E+08","ND2":"4.46E+08","ND3":"4.25E+08","Pool1":"4.21E+08","Pool2":"4.05E+08"},{"Metabolite":"alanine/sarcosine","Blank1":"132131.1","Blank2":"59636.8","Blank3":"77949.53","KAI407-1":"1.67E+07","KAI407-2":"2.40E+07","KAI407-3":"2.34E+07","MMV030084-1":"3.00E+07","MMV030084-2":"1.46E+07","MMV030084-3":"2.55E+07","ND1":"2.81E+07","ND2":"2.08E+07","ND3":"2.41E+07","Pool1":"2.72E+07","Pool2":"2.73E+07"},{"Metabolite":"lactate","Blank1":"1.39E+09","Blank2":"8.99E+08","Blank3":"2.92E+08","KAI407-1":"3.99E+09","KAI407-2":"5.19E+09","KAI407-3":"5.33E+09","MMV030084-1":"5.84E+09","MMV030084-2":"4.98E+09","MMV030084-3":"5.71E+09","ND1":"6.84E+09","ND2":"5.83E+09","ND3":"5.52E+09","Pool1":"4.74E+09","Pool2":"6.01E+09"},{"Metabolite":"4-aminobutyrate","Blank1":"45699.91","Blank2":"55546.38","Blank3":"33479.19","KAI407-1":"1.07E+08","KAI407-2":"1.48E+08","KAI407-3":"1.44E+08","MMV030084-1":"1.84E+08","MMV030084-2":"1.41E+08","MMV030084-3":"1.39E+08","ND1":"1.54E+08","ND2":"1.19E+08","ND3":"1.19E+08","Pool1":"1.68E+08","Pool2":"1.61E+08"},{"Metabolite":"serine","Blank1":"1132534","Blank2":"382997.9","Blank3":"1264971","KAI407-1":"3.94E+07","KAI407-2":"5.46E+07","KAI407-3":"5.75E+07","MMV030084-1":"7.05E+07","MMV030084-2":"5.56E+07","MMV030084-3":"5.73E+07","ND1":"5.96E+07","ND2":"4.46E+07","ND3":"4.15E+07","Pool1":"6.30E+07","Pool2":"6.25E+07"},{"Metabolite":"glycerate","Blank1":"3399196","Blank2":"2041749","Blank3":"1877299","KAI407-1":"7585178","KAI407-2":"5092368","KAI407-3":"3127497","MMV030084-1":"3013447","MMV030084-2":"1.05E+07","MMV030084-3":"9870186","ND1":"6153462","ND2":"1.29E+07","ND3":"1.39E+07","Pool1":"4838611","Pool2":"3289674"},{"Metabolite":"proline","Blank1":"21428.31","Blank2":"54903.03","Blank3":"134416.2","KAI407-1":"7.67E+07","KAI407-2":"1.02E+08","KAI407-3":"9.91E+07","MMV030084-1":"1.17E+08","MMV030084-2":"1.04E+08","MMV030084-3":"9.89E+07","ND1":"1.08E+08","ND2":"1.00E+08","ND3":"1.00E+08","Pool1":"1.12E+08","Pool2":"1.05E+08"},{"Metabolite":"fumarate","Blank1":"687046.2","Blank2":"130443.6","Blank3":"300396.2","KAI407-1":"3.05E+07","KAI407-2":"4.85E+07","KAI407-3":"4.79E+07","MMV030084-1":"7.94E+07","MMV030084-2":"5.23E+07","MMV030084-3":"5.43E+07","ND1":"6.27E+07","ND2":"4.81E+07","ND3":"4.64E+07","Pool1":"5.92E+07","Pool2":"5.69E+07"},{"Metabolite":"maleic acid","Blank1":"4992708","Blank2":"4268290","Blank3":"628895.9","KAI407-1":"1.53E+08","KAI407-2":"2.26E+08","KAI407-3":"2.11E+08","MMV030084-1":"3.12E+08","MMV030084-2":"2.38E+08","MMV030084-3":"2.44E+08","ND1":"2.79E+08","ND2":"2.16E+08","ND3":"2.01E+08","Pool1":"2.71E+08","Pool2":"2.70E+08"},{"Metabolite":"indole","Blank1":"0","Blank2":"0","Blank3":"0","KAI407-1":"332933.9","KAI407-2":"453907.9","KAI407-3":"476207.1","MMV030084-1":"614757.7","MMV030084-2":"449862.6","MMV030084-3":"445252.9","ND1":"542755.9","ND2":"383243.4","ND3":"377013.1","Pool1":"477540.9","Pool2":"533080.4"},{"Metabolite":"valine","Blank1":"449545.1","Blank2":"461321.2","Blank3":"240448.6","KAI407-1":"3.11E+08","KAI407-2":"4.87E+08","KAI407-3":"4.94E+08","MMV030084-1":"6.01E+08","MMV030084-2":"4.34E+08","MMV030084-3":"3.95E+08","ND1":"5.30E+08","ND2":"4.10E+08","ND3":"4.02E+08","Pool1":"5.53E+08","Pool2":"5.30E+08"},{"Metabolite":"succinate/Methylmalonic 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}

}