{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000441","ANALYSIS_ID":"AN000692","VERSION":"1","CREATED_ON":"September 21, 2017, 12:02 pm"},

"PROJECT":{"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":"Penn State University","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":"Metabolomic Profiling of the Malaria Box Reveals Antimalarial Target Pathways","STUDY_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":"Penn State University","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":"MACS purified infected RBCs","SUBJECT_SPECIES":"Plasmodium falciparum","TAXONOMY_ID":"5833"},
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"Subject ID":"-",
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"Factors":{"Drug":"Antimycin_A"}
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{
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},
{
"Subject ID":"-",
"Sample ID":"AZ412",
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},
{
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"Factors":{"Drug":"Chloroquine"}
},
{
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"Sample ID":"DDD498",
"Factors":{"Drug":"DDD498"}
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{
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"Sample ID":"Deoxyglucose",
"Factors":{"Drug":"Deoxyglucose"}
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{
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"Sample ID":"DSM1",
"Factors":{"Drug":"DSM1"}
},
{
"Subject ID":"-",
"Sample ID":"DSM265",
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{
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"Factors":{"Drug":"ELQ-300"}
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{
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"Sample ID":"KAF156_analogue",
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{
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"Subject ID":"-",
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"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"MMV666105",
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{
"Subject ID":"-",
"Sample ID":"MMV666110",
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"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"Myxothiazol",
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{
"Subject ID":"-",
"Sample ID":"NITD609",
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{
"Subject ID":"-",
"Sample ID":"OZ277",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"Pyrimethamine",
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"Subject ID":"-",
"Sample ID":"SJ733",
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{
"Subject ID":"-",
"Sample ID":"WR",
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{
"Subject ID":"-",
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],
"COLLECTION":{"COLLECTION_SUMMARY":"Cells were pelleted and the media aspirated prior to methanol extraction"},

"TREATMENT":{"TREATMENT_SUMMARY":"Magnetically purified iRBCs (~20uL) were treated with >2XIC50 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 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"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"See Wenyun Lu et al Anal. Chem. 2010 or SA Cobbold et al JBC 2013 for detailed chromatography description","CHROMATOGRAPHY_TYPE":"Reversed phase","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"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Thermo Q Exactive Plus Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","FRAGMENTATION_METHOD":"None","MASS_ACCURACY":"<1 ppm"},

"MS_METABOLITE_DATA":{
"Units":"log2 fold change vs untreated",

"Data":[{"Metabolite":"2-dehydro-D-gluconate","Antimycin_A":"-0.41","Atovaquone":"-0.05","AZ412":"1.05","Chloroquine":"0.95","DDD498":"0.65","Deoxyglucose":"0.1","DSM1":"-0.74","DSM265":"-0.3","ELQ-300":"0.7","KAF156_analogue":"1.28","KAF246":"-0.42","MMV000248":"-0.61","MMV000356":"-0.18","MMV000483":"-0.18","MMV000498":"0.59","MMV000561":"-0.72","MMV000563":"0.2","MMV000620":"0.18","MMV000634":"-0.85","MMV000653":"0.24","MMV000662":"0.48","MMV000760":"0.36","MMV000788":"-0.96","MMV000848":"-0.46","MMV000963":"0.32","MMV000972":"0.2","MMV001038":"0.28","MMV001049":"-0.23","MMV001230":"0.75","MMV001246":"0.42","MMV001255":"-0.69","MMV001344":"-0.1","MMV006087":"0.13","MMV006188":"-0.64","MMV006278":"0.11","MMV006319":"-0.52","MMV006427":"0.14","MMV006429":"0.24","MMV006455":"0.28","MMV006545":"-0.32","MMV006587":"0.11","MMV006704":"-0.53","MMV006706":"-0.09","MMV006767":"0.31","MMV006820":"0.09","MMV006913":"-0.21","MMV006937":"-0.35","MMV007116":"0.38","MMV007430":"0.44","MMV007564":"0.6","MMV007571":"-0.58","MMV007617":"0.01","MMV007808":"0.36","MMV007839":"-0.71","MMV007875":"-0.27","MMV007881":"0.16","MMV007906":"0.07","MMV007907":"0.07","MMV007977":"-0.75","MMV007978":"0.26","MMV008127":"-0.31","MMV008138":"0.12","MMV008149":"0.74","MMV008212":"-0.02","MMV008270":"-0.14","MMV008956":"1.18","MMV009063":"0.41","MMV009108":"0.15","MMV011099":"0.09","MMV011256":"0.02","MMV011259":"-0.52","MMV011567":"0.96","MMV011576":"-0.1","MMV011795":"0.06","MMV011944":"-0.14","MMV018984":"-1.08","MMV019017":"-0.26","MMV019064":"0.09","MMV019066":"-0.08","MMV019074":"-0.03","MMV019110":"0.03","MMV019124":"0.85","MMV019127":"0.17","MMV019202":"-0.3","MMV019258":"-0.42","MMV019266":"-0.39","MMV019313":"-0.26","MMV019662":"-0.62","MMV019670":"-0.33","MMV019700":"-0.02","MMV019738":"0.18","MMV019758":"0.09","MMV019780":"-0.49","MMV019871":"-0.28","MMV020275":"0.18","MMV020439":"0.06","MMV020490":"-1.29","MMV020492":"0.05","MMV020500":"-0.24","MMV020505":"0.17","MMV020548":"-0.33","MMV020549":"0.18","MMV020651":"0.1","MMV020654":"-0.09","MMV020660":"-0.06","MMV020700":"-0.08","MMV056726":"0.05","MMV075490":"0.17","MMV084940":"0.24","MMV142383":"-0.66","MMV274073":"-1.18","MMV306025":"0.44","MMV390048":"0.74","MMV396632":"-0.14","MMV396633":"0.38","MMV396669":"0.17","MMV396672":"0.01","MMV396681":"0.8","MMV396703":"-0.11","MMV396705":"0.24","MMV396715":"0.09","MMV396719":"0.59","MMV396736":"0.14","MMV396744":"0.24","MMV396749":"1.32","MMV396794":"-2.02","MMV396797":"-0.11","MMV403679":"-0.22","MMV665782":"-0.04","MMV665789":"-0.28","MMV665796":"-0.45","MMV665798":"-0.01","MMV665799":"0.12","MMV665800":"0.03","MMV665803":"0.49","MMV665806":"0.02","MMV665817":"-0.69","MMV665826":"0.77","MMV665850":"-0.13","MMV665857":"-0.09","MMV665874":"0.05","MMV665876":"-0.03","MMV665878":"0","MMV665879":"0.61","MMV665883":"-0.31","MMV665890":"0.31","MMV665897":"-0.31","MMV665899":"-0.17","MMV665901":"-0.37","MMV665902":"0.08","MMV665904":"0.5","MMV665906":"-0.24","MMV665915":"-0.48","MMV665916":"0.05","MMV665918":"0.2","MMV665928":"-0.85","MMV665929":"0.9","MMV665935":"0.12","MMV665939":"0.01","MMV665940":"0.05","MMV665946":"0.22","MMV665948":"0.06","MMV665954":"-0.01","MMV665979":"0.79","MMV666009":"-0.27","MMV666057":"0.04","MMV666061":"0.08","MMV666067":"0.37","MMV666069":"-0.3","MMV666070":"-0.25","MMV666071":"1.27","MMV666072":"0.04","MMV666080":"-0.7","MMV666081":"-0.02","MMV666102":"-0.54","MMV666103":"-0.45","MMV666105":"-3.63","MMV666110":"0.62","MMV666116":"-0.47","MMV666693":"0.3","MMV667487":"0.43","Myxothiazol":"-0.46","NITD609":"0.7","OZ277":"0.61","OZ439":"0.75","P218":"0.22","Pyrimethamine":"-0.8","SJ733":"1.19","WR":"-0.22","WR99210":"-0.22"},{"Metabolite":"2-Hydroxy-2-methylbutanedioic 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"Metabolites":[{"metabolite_name":"2-dehydro-D-gluconate"},{"metabolite_name":"2-Hydroxy-2-methylbutanedioic acid"},{"metabolite_name":"2-oxo-4-methylthiobutanoate"},{"metabolite_name":"2_3-Diphosphoglyceric acid"},{"metabolite_name":"3-phospho-serine"},{"metabolite_name":"3-phosphoglycerate"},{"metabolite_name":"4-aminobutyrate"},{"metabolite_name":"4-phosphopantothenate"},{"metabolite_name":"4-Pyridoxic acid"},{"metabolite_name":"PRPP"},{"metabolite_name":"6-phospho-D-gluconate"},{"metabolite_name":"a-ketoglutarate"},{"metabolite_name":"acetyl-CoA"},{"metabolite_name":"Acetyllysine"},{"metabolite_name":"aconitate"},{"metabolite_name":"adenosine"},{"metabolite_name":"ADP-D-glucose"},{"metabolite_name":"ATP"},{"metabolite_name":"carnitine"},{"metabolite_name":"CDP"},{"metabolite_name":"CDP-ethanolamine"},{"metabolite_name":"citrate/isocitrate"},{"metabolite_name":"CMP"},{"metabolite_name":"CTP"},{"metabolite_name":"cyclic-AMP"},{"metabolite_name":"cytidine"},{"metabolite_name":"D-gluconate"},{"metabolite_name":"D-sedoheptulose-1/7-phosphate"},{"metabolite_name":"dAMP"},{"metabolite_name":"dATP"},{"metabolite_name":"dCDP"},{"metabolite_name":"dCMP"},{"metabolite_name":"dCTP"},{"metabolite_name":"deoxyinosine"},{"metabolite_name":"deoxyribose-phosphate"},{"metabolite_name":"dGMP/AMP"},{"metabolite_name":"dihydroorotate"},{"metabolite_name":"DLH"},{"metabolite_name":"dTDP"},{"metabolite_name":"dTMP"},{"metabolite_name":"dTTP"},{"metabolite_name":"dUMP"},{"metabolite_name":"dUTP"},{"metabolite_name":"FAD"},{"metabolite_name":"FMN"},{"metabolite_name":"fructose-1,6-bisphosphate"},{"metabolite_name":"fructose-6-phosphate"},{"metabolite_name":"fumarate"},{"metabolite_name":"G3P/DHAP"},{"metabolite_name":"GDP"},{"metabolite_name":"glucose-1/6-phosphate"},{"metabolite_name":"glutathione disulfide"},{"metabolite_name":"glycerate"},{"metabolite_name":"GMP"},{"metabolite_name":"GTP"},{"metabolite_name":"guanine"},{"metabolite_name":"guanosine"},{"metabolite_name":"hypoxanthine"},{"metabolite_name":"IMP"},{"metabolite_name":"indole"},{"metabolite_name":"inosine"},{"metabolite_name":"lactate"},{"metabolite_name":"LD"},{"metabolite_name":"malate"},{"metabolite_name":"myo-inositol"},{"metabolite_name":"N-acetyl-glucosamine-1/6-phosphate"},{"metabolite_name":"N-acetyl-glutamate"},{"metabolite_name":"N-acetyl-glutamine"},{"metabolite_name":"N-Acetyl-L-alanine"},{"metabolite_name":"N-acetyl-L-ornithine"},{"metabolite_name":"N-carbamoyl-L-aspartate"},{"metabolite_name":"NAD+"},{"metabolite_name":"NADH"},{"metabolite_name":"NADP+"},{"metabolite_name":"NADPH"},{"metabolite_name":"nicotinate"},{"metabolite_name":"Octoluse 8/1-phosphate"},{"metabolite_name":"Octoluse Bisphosphate"},{"metabolite_name":"ornithine"},{"metabolite_name":"orotate"},{"metabolite_name":"p-hydroxybenzoate"},{"metabolite_name":"PD"},{"metabolite_name":"PE"},{"metabolite_name":"PEE"},{"metabolite_name":"PEEK"},{"metabolite_name":"phenylpyruvate"},{"metabolite_name":"phosphoenolpyruvate"},{"metabolite_name":"PVNF"},{"metabolite_name":"Pyroglutamic acid"},{"metabolite_name":"Pyrophosphate"},{"metabolite_name":"pyruvate"},{"metabolite_name":"ribose-phosphate"},{"metabolite_name":"S-adenosyl-L-homoCysteine"},{"metabolite_name":"S-methyl-5--thioadenosine"},{"metabolite_name":"sarcosine/alanine"},{"metabolite_name":"SD"},{"metabolite_name":"Sedoheptoluse bisphosphate"},{"metabolite_name":"sn-glycerol-3-phosphate"},{"metabolite_name":"succinate/methylmalonic acid"},{"metabolite_name":"thymidine"},{"metabolite_name":"thymine"},{"metabolite_name":"UDP"},{"metabolite_name":"UDP-D-glucose"},{"metabolite_name":"UDP-D-glucuronate"},{"metabolite_name":"UDP-N-acetyl-glucosamine"},{"metabolite_name":"UMP"},{"metabolite_name":"uridine"},{"metabolite_name":"UTP"},{"metabolite_name":"VD"},{"metabolite_name":"xanthine"},{"metabolite_name":"xanthosine"},{"metabolite_name":"xanthosine-5-phosphate"},{"metabolite_name":"ADP"}]
}

}