{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002309","ANALYSIS_ID":"AN003772","VERSION":"1","CREATED_ON":"October 7, 2022, 7:41 am"},

"PROJECT":{"PROJECT_TITLE":"Targeting malaria parasites with novel derivatives of azithromycin","PROJECT_SUMMARY":"The spread of artemisinin resistant Plasmodium falciparum parasites is of global concern and highlights the need to identify new antimalarials for future treatments. Azithromycin, a macrolide antibiotic used clinically against malaria, kills parasites via two mechanisms: ‘delayed death’ by inhibiting the bacterium-like ribosomes of the apicoplast, and ‘quick-killing’ that kills rapidly across the entire blood stage development. Here, 22 azithromycin analogues were explored for delayed death and quick-killing activities against P. falciparum (the most virulent human malaria) and P. knowlesi (a monkey parasite that frequently infects humans). Seventeen analogues showed improved quick-killing against both Plasmodium species, with up to 38 to 20-fold higher potency over azithromycin after less than 48 or 28 hours of treatment for P. falciparum and P. knowlesi, respectively. Lead analogues had limited activity against the related parasite Toxoplasma gondii and were >5-fold more selective against malaria than human cells. Quick-killing analogues maintained activity throughout the blood stage lifecycle including ring stages of P. falciparum parasites (<12 hrs treatment). Isopentenyl pyrophosphate supplemented parasites that lacked an apicoplast were equally sensitive to quick-killing analogues, confirming that the quick killing activity of these drugs was not directed at the apicoplast. Metabolomic profiling of parasites subjected to the lead analogue revealed a similar profile to chloroquine treatment, suggesting that the food-vacuole is a likely target of this drugs activity. The azithromycin analogues characterised in this study expanded the structural diversity over previously reported quick-killing compounds and provide new starting points to develop azithromycin analogues with quick-killing antimalarial activity.","INSTITUTE":"Monash University","LAST_NAME":"Siddiqui","FIRST_NAME":"Ghizal","ADDRESS":"381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia","EMAIL":"ghizal.siddiqui@monash.edu","PHONE":"99039282"},

"STUDY":{"STUDY_TITLE":"Targeting malaria parasites with novel derivatives of azithromycin","STUDY_SUMMARY":"The spread of artemisinin resistant Plasmodium falciparum parasites is of global concern and highlights the need to identify new antimalarials for future treatments. Azithromycin, a macrolide antibiotic used clinically against malaria, kills parasites via two mechanisms: ‘delayed death’ by inhibiting the bacterium-like ribosomes of the apicoplast, and ‘quick-killing’ that kills rapidly across the entire blood stage development. Here, 22 azithromycin analogues were explored for delayed death and quick-killing activities against P. falciparum (the most virulent human malaria) and P. knowlesi (a monkey parasite that frequently infects humans). Seventeen analogues showed improved quick-killing against both Plasmodium species, with up to 38 to 20-fold higher potency over azithromycin after less than 48 or 28 hours of treatment for P. falciparum and P. knowlesi, respectively. Lead analogues had limited activity against the related parasite Toxoplasma gondii and were >5-fold more selective against malaria than human cells. Quick-killing analogues maintained activity throughout the blood stage lifecycle including ring stages of P. falciparum parasites (<12 hrs treatment). Isopentenyl pyrophosphate supplemented parasites that lacked an apicoplast were equally sensitive to quick-killing analogues, confirming that the quick killing activity of these drugs was not directed at the apicoplast. Metabolomic profiling of parasites subjected to the lead analogue revealed a similar profile to chloroquine treatment, suggesting that the food-vacuole is a likely target of this drugs activity. The azithromycin analogues characterised in this study expanded the structural diversity over previously reported quick-killing compounds and provide new starting points to develop azithromycin analogues with quick-killing antimalarial activity.","INSTITUTE":"Monash University","LAST_NAME":"Siddiqui","FIRST_NAME":"Ghizal","ADDRESS":"381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia","EMAIL":"ghizal.siddiqui@monash.edu","PHONE":"99039282"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Plasmodium falciparum","TAXONOMY_ID":"5833"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"MaC1_E1_1",
"Factors":{"treatment":"C1","Experiment":"1"},
"Additional sample data":{"RAW_FILE_NAME":"MaC1_E1_1"}
},
{
"Subject ID":"-",
"Sample ID":"MaC1_E1_2",
"Factors":{"treatment":"C1","Experiment":"1"},
"Additional sample data":{"RAW_FILE_NAME":"MaC1_E1_2"}
},
{
"Subject ID":"-",
"Sample ID":"MaC1_E1_3",
"Factors":{"treatment":"C1","Experiment":"1"},
"Additional sample data":{"RAW_FILE_NAME":"MaC1_E1_3"}
},
{
"Subject ID":"-",
"Sample ID":"MaC1_E2_1",
"Factors":{"treatment":"C1","Experiment":"2"},
"Additional sample data":{"RAW_FILE_NAME":"MaC1_E2_1"}
},
{
"Subject ID":"-",
"Sample ID":"MaC1_E2_2",
"Factors":{"treatment":"C1","Experiment":"2"},
"Additional sample data":{"RAW_FILE_NAME":"MaC1_E2_2"}
},
{
"Subject ID":"-",
"Sample ID":"MaC1_E2_3",
"Factors":{"treatment":"C1","Experiment":"2"},
"Additional sample data":{"RAW_FILE_NAME":"MaC1_E2_3"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"For metabolomics experiments, two 150 mL flasks at 6% haematocrit containing tightly synchronised parasites 28-34 hrs post-invasion (5-6 hrs rupture window), were harvested via magnet purification (Miltenyi Biotech). Infected RBC density was quantitated by flow cytometry (Tham et al., 2010) and 2 mL of 3x 107 parasites were added into the wells of 24 well microtiter plates. Parasites were incubated for 1 hrs at 37o C to stabilise the culture. Following this initial incubation, 5x IC50 of the azithromycin analogue C1 and control drugs chloroquine, dihydroartemisinin (DHA) and azithromycin were added and incubated for 2 hrs. Supernatant was removed and parasites washed twice with 800 L ice-cold 1 x PBS, with cells pelleted via centrifugation at 400 x g for 5 mins at 0o C. Cell pellets were resuspended in 200 L of ice-cold extraction buffer (CHCl3/MeOH/water (1:3:1 v/v)) containing 1 µM internal standards, CHAPS and PIPES, and then incubated on ice for 1 hrs with shaking at 200 rpm. Cell debris was pelleted with centrifugation at 14800 x g for 10 mins at 0 oC. The resulting supernatant (180 µL) was transferred to Eppendorf tubes and the remaining ~20 µL were combined to make a pooled QC sample. Extraction blank samples (without cells) were prepared alongside and samples were stored at -80 ºC until analysis.","SAMPLE_TYPE":"Blood (whole)"},

"TREATMENT":{"TREATMENT_SUMMARY":"For metabolomics experiments, two 150 mL flasks at 6% haematocrit containing tightly synchronised parasites 28-34 hrs post-invasion (5-6 hrs rupture window), were harvested via magnet purification (Miltenyi Biotech). Infected RBC density was quantitated by flow cytometry (Tham et al., 2010) and 2 mL of 3x 107 parasites were added into the wells of 24 well microtiter plates. Parasites were incubated for 1 hrs at 37o C to stabilise the culture. Following this initial incubation, 5x IC50 of the azithromycin analogue C1 and control drugs chloroquine, dihydroartemisinin (DHA) and azithromycin were added and incubated for 2 hrs."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Supernatant was removed and parasites washed twice with 800 L ice-cold 1 x PBS, with cells pelleted via centrifugation at 400 x g for 5 mins at 0o C. Cell pellets were resuspended in 200 L of ice-cold extraction buffer (CHCl3/MeOH/water (1:3:1 v/v)) containing 1 µM internal standards, CHAPS and PIPES, and then incubated on ice for 1 hrs with shaking at 200 rpm. Cell debris was pelleted with centrifugation at 14800 x g for 10 mins at 0 oC. The resulting supernatant (180 µL) was transferred to Eppendorf tubes and the remaining ~20 µL were combined to make a pooled QC sample. Extraction blank samples (without cells) were prepared alongside and samples were stored at -80 ºC until analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"SeQuant ZIC-pHILIC (150 x 4.6 mm, 5µm)"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Liquid chromatography-mass spectrometry (LC-MS) data was acquired on a Q-Exactive Orbitrap mass spectrometer (Thermo Scientific) coupled with high-performance liquid chromatography system (HPLC, Dionex Ultimate® 3000 RS, Thermo Scientific) as per previously described 49. Briefly, chromatographic separation was performed on a ZIC-pHILIC column equipped with a guard (5 µm, 4.6 × 150 mm, SeQuant®, Merck). The mobile phase (A) was 20 mM ammonium carbonate (Sigma Aldrich), (B) acetonitrile (Burdick and Jackson) and needle wash solution was 50% isopropanol. The column flow rate was maintained at 0.3 ml/min with temperature at 25 ºC and the gradient program was as follows: 80% B decreasing to 50% B over 15 min, then to 5% B at 18 min until 21 min, increasing to 80% B at 24 min until 32 min. Total run time was 32 min with an injection volume of 10 µL. Mass spectrometer was operated in full scan mode with positive and negative polarity switching at 35k resolution at 200 m/z, with detection range of 85 to 1275 m/z, AGC target was 1e6 ions with a maximum injection time of 50 ms. Electro-spray ionization source (HESI) was set to 4.0 kV voltage for positive and negative mode, sheath gas was set to 50, aux gas to 20 and sweep gas to 2 arbitrary units, capillary temperature 300 °C, probe heater temperature 120 °C. The samples were analyzed as a single batch to avoid batch-to-batch variation and randomized to account for LCMS system drift over time. Repeated analysis of pooled quality control samples was performed throughout the batch to confirm signal reproducibility"},

"MS_METABOLITE_DATA":{
"Units":"relative intensity",

"Data":[{"Metabolite":"4-Amino-4-deoxychorismate","MaC1_E1_1":"95843","MaC1_E1_2":"66547","MaC1_E1_3":"38932","MaC1_E2_1":"38521","MaC1_E2_2":"10287","MaC1_E2_3":"9264"},{"Metabolite":"IMP","MaC1_E1_1":"450965","MaC1_E1_2":"462308","MaC1_E1_3":"525152","MaC1_E2_1":"314665","MaC1_E2_2":"220194","MaC1_E2_3":"234340"},{"Metabolite":"Guanosine","MaC1_E1_1":"64036","MaC1_E1_2":"57026","MaC1_E1_3":"0","MaC1_E2_1":"11246","MaC1_E2_2":"0","MaC1_E2_3":"0"},{"Metabolite":"GMP","MaC1_E1_1":"155408","MaC1_E1_2":"194471","MaC1_E1_3":"245079","MaC1_E2_1":"38762","MaC1_E2_2":"37540","MaC1_E2_3":"37996"},{"Metabolite":"dGDP","MaC1_E1_1":"2446953","MaC1_E1_2":"1710504","MaC1_E1_3":"2793378","MaC1_E2_1":"283704","MaC1_E2_2":"43643","MaC1_E2_3":"105920"},{"Metabolite":"GDP","MaC1_E1_1":"59560","MaC1_E1_2":"25691","MaC1_E1_3":"65843","MaC1_E2_1":"0","MaC1_E2_2":"0","MaC1_E2_3":"0"},{"Metabolite":"FA dioxo(10:0)","MaC1_E1_1":"114934","MaC1_E1_2":"42438","MaC1_E1_3":"68428","MaC1_E2_1":"101162","MaC1_E2_2":"96129","MaC1_E2_3":"122510"},{"Metabolite":"Norophthalmicacid","MaC1_E1_1":"111990","MaC1_E1_2":"114482","MaC1_E1_3":"108750","MaC1_E2_1":"45702","MaC1_E2_2":"34399","MaC1_E2_3":"40295"},{"Metabolite":"Glutathione","MaC1_E1_1":"88243504","MaC1_E1_2":"89417712","MaC1_E1_3":"74687696","MaC1_E2_1":"16947962","MaC1_E2_2":"3740643","MaC1_E2_3":"4750862"},{"Metabolite":"L-beta-aspartyl-L-leucine","MaC1_E1_1":"177188","MaC1_E1_2":"151025","MaC1_E1_3":"146782","MaC1_E2_1":"96100","MaC1_E2_2":"94803","MaC1_E2_3":"69613"},{"Metabolite":"Gammaglutamylornithine","MaC1_E1_1":"563582","MaC1_E1_2":"477065","MaC1_E1_3":"481889","MaC1_E2_1":"107007","MaC1_E2_2":"146212","MaC1_E2_3":"136267"},{"Metabolite":"Val-Val","MaC1_E1_1":"433224","MaC1_E1_2":"441922","MaC1_E1_3":"569515","MaC1_E2_1":"94486","MaC1_E2_2":"0","MaC1_E2_3":"0"},{"Metabolite":"Ile-Thr","MaC1_E1_1":"1029922","MaC1_E1_2":"991545","MaC1_E1_3":"874069","MaC1_E2_1":"1001740","MaC1_E2_2":"732133","MaC1_E2_3":"686114"},{"Metabolite":"FA hydroxy(10:0)","MaC1_E1_1":"198441","MaC1_E1_2":"200028","MaC1_E1_3":"239776","MaC1_E2_1":"149989","MaC1_E2_2":"173934","MaC1_E2_3":"141649"},{"Metabolite":"beta-Citryl-L-glutamic acid","MaC1_E1_1":"201025","MaC1_E1_2":"132431","MaC1_E1_3":"177263","MaC1_E2_1":"0","MaC1_E2_2":"0","MaC1_E2_3":"0"},{"Metabolite":"N-Acetyl-aspartyl-glutamate","MaC1_E1_1":"56931","MaC1_E1_2":"54179","MaC1_E1_3":"52489","MaC1_E2_1":"13890","MaC1_E2_2":"5642","MaC1_E2_3":"14364"},{"Metabolite":"[FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol","MaC1_E1_1":"66249","MaC1_E1_2":"69336","MaC1_E1_3":"95075","MaC1_E2_1":"90126","MaC1_E2_2":"105337","MaC1_E2_3":"104675"},{"Metabolite":"2,7-Anhydro-alpha-N-acetylneuraminic acid","MaC1_E1_1":"108706","MaC1_E1_2":"90419","MaC1_E1_3":"84797","MaC1_E2_1":"96111","MaC1_E2_2":"81464","MaC1_E2_3":"65178"},{"Metabolite":"L-gamma-glutamyl-L-isoleucine","MaC1_E1_1":"592878","MaC1_E1_2":"590882","MaC1_E1_3":"552562","MaC1_E2_1":"301396","MaC1_E2_2":"270726","MaC1_E2_3":"295808"},{"Metabolite":"CMP-2-aminoethylphosphonate","MaC1_E1_1":"480530","MaC1_E1_2":"494315","MaC1_E1_3":"446001","MaC1_E2_1":"202828","MaC1_E2_2":"152317","MaC1_E2_3":"110735"},{"Metabolite":"CDP-ethanolamine","MaC1_E1_1":"2155258","MaC1_E1_2":"2086903","MaC1_E1_3":"2036239","MaC1_E2_1":"636087","MaC1_E2_2":"377794","MaC1_E2_3":"447770"},{"Metabolite":"Met-Cys-Cys","MaC1_E1_1":"240377","MaC1_E1_2":"235710","MaC1_E1_3":"167588","MaC1_E2_1":"203302","MaC1_E2_2":"130132","MaC1_E2_3":"126312"},{"Metabolite":"Ile-Val","MaC1_E1_1":"1003748","MaC1_E1_2":"608948","MaC1_E1_3":"669521","MaC1_E2_1":"1552281","MaC1_E2_2":"1444445","MaC1_E2_3":"1377566"},{"Metabolite":"[FA (11:0)] undecanoic acid","MaC1_E1_1":"303092","MaC1_E1_2":"370945","MaC1_E1_3":"358117","MaC1_E2_1":"332475","MaC1_E2_2":"371554","MaC1_E2_3":"401105"},{"Metabolite":"p-aminobenzoyl glutamate","MaC1_E1_1":"92216","MaC1_E1_2":"81892","MaC1_E1_3":"82901","MaC1_E2_1":"44304","MaC1_E2_2":"27943","MaC1_E2_3":"55261"},{"Metabolite":"4-Hexyloxyphenol","MaC1_E1_1":"239900","MaC1_E1_2":"422707","MaC1_E1_3":"291892","MaC1_E2_1":"281390","MaC1_E2_2":"424372","MaC1_E2_3":"763767"},{"Metabolite":"furaneol glucopyranoside","MaC1_E1_1":"0","MaC1_E1_2":"21367","MaC1_E1_3":"0","MaC1_E2_1":"62259","MaC1_E2_2":"52640","MaC1_E2_3":"9440"},{"Metabolite":"ferric dicitrate","MaC1_E1_1":"58735","MaC1_E1_2":"59697","MaC1_E1_3":"0","MaC1_E2_1":"0","MaC1_E2_2":"0","MaC1_E2_3":"0"},{"Metabolite":"Ile-Lys","MaC1_E1_1":"141297","MaC1_E1_2":"115573","MaC1_E1_3":"155691","MaC1_E2_1":"145095","MaC1_E2_2":"105115","MaC1_E2_3":"0"},{"Metabolite":"sodium dodecyl sulfate","MaC1_E1_1":"730935","MaC1_E1_2":"430895","MaC1_E1_3":"450081","MaC1_E2_1":"688426","MaC1_E2_2":"593774","MaC1_E2_3":"583130"},{"Metabolite":"Trp-Gly","MaC1_E1_1":"94588","MaC1_E1_2":"85293","MaC1_E1_3":"99799","MaC1_E2_1":"0","MaC1_E2_2":"0","MaC1_E2_3":"0"},{"Metabolite":"(R)-S-Lactoylglutathione","MaC1_E1_1":"106079","MaC1_E1_2":"87941","MaC1_E1_3":"72242","MaC1_E2_1":"13817","MaC1_E2_2":"0","MaC1_E2_3":"0"},{"Metabolite":"Asp-Cys-Cys-Ser","MaC1_E1_1":"66958","MaC1_E1_2":"84685","MaC1_E1_3":"100167","MaC1_E2_1":"12616","MaC1_E2_2":"6496","MaC1_E2_3":"0"},{"Metabolite":"Gamma-Glutamyltyrosine","MaC1_E1_1":"57294","MaC1_E1_2":"67597","MaC1_E1_3":"66341","MaC1_E2_1":"107003","MaC1_E2_2":"46173","MaC1_E2_3":"30628"},{"Metabolite":"Sinalbin","MaC1_E1_1":"128856","MaC1_E1_2":"108849","MaC1_E1_3":"84327","MaC1_E2_1":"36157","MaC1_E2_2":"27096","MaC1_E2_3":"27480"},{"Metabolite":"Rishitin","MaC1_E1_1":"790592","MaC1_E1_2":"702836","MaC1_E1_3":"798754","MaC1_E2_1":"640329","MaC1_E2_2":"676476","MaC1_E2_3":"1411566"},{"Metabolite":"Glu-Asp-Val","MaC1_E1_1":"107512","MaC1_E1_2":"86976","MaC1_E1_3":"106999","MaC1_E2_1":"54010","MaC1_E2_2":"36886","MaC1_E2_3":"34655"},{"Metabolite":"CMP-N-trimethyl-2-aminoethylphosphonate","MaC1_E1_1":"334284","MaC1_E1_2":"294649","MaC1_E1_3":"221584","MaC1_E2_1":"194313","MaC1_E2_2":"89518","MaC1_E2_3":"77637"},{"Metabolite":"Zinnimidine","MaC1_E1_1":"175545","MaC1_E1_2":"145589","MaC1_E1_3":"278146","MaC1_E2_1":"264629","MaC1_E2_2":"155203","MaC1_E2_3":"178657"},{"Metabolite":"Cyclic ADP-ribose","MaC1_E1_1":"3264257","MaC1_E1_2":"3350812","MaC1_E1_3":"2783820","MaC1_E2_1":"1455632","MaC1_E2_2":"790948","MaC1_E2_3":"795395"},{"Metabolite":"Mukaadial","MaC1_E1_1":"0","MaC1_E1_2":"144939","MaC1_E1_3":"166646","MaC1_E2_1":"0","MaC1_E2_2":"0","MaC1_E2_3":"0"},{"Metabolite":"Lys-Tyr","MaC1_E1_1":"35692","MaC1_E1_2":"32632","MaC1_E1_3":"37876","MaC1_E2_1":"57502","MaC1_E2_2":"26368","MaC1_E2_3":"11069"},{"Metabolite":"UDP-glucose","MaC1_E1_1":"915807","MaC1_E1_2":"796916","MaC1_E1_3":"886959","MaC1_E2_1":"257493","MaC1_E2_2":"71873","MaC1_E2_3":"103049"},{"Metabolite":"Pro-Thr-Ser-Ser","MaC1_E1_1":"154629","MaC1_E1_2":"120312","MaC1_E1_3":"122004","MaC1_E2_1":"51072","MaC1_E2_2":"33614","MaC1_E2_3":"0"},{"Metabolite":"GDP-mannose","MaC1_E1_1":"278602","MaC1_E1_2":"191476","MaC1_E1_3":"270355","MaC1_E2_1":"31895","MaC1_E2_2":"6017","MaC1_E2_3":"6149"},{"Metabolite":"Dihydrozeatin-O-glucoside","MaC1_E1_1":"1262014","MaC1_E1_2":"1185191","MaC1_E1_3":"1020569","MaC1_E2_1":"316028","MaC1_E2_2":"373472","MaC1_E2_3":"240952"},{"Metabolite":"Ala-Leu-Thr-Ala","MaC1_E1_1":"310153","MaC1_E1_2":"305884","MaC1_E1_3":"234100","MaC1_E2_1":"255249","MaC1_E2_2":"186194","MaC1_E2_3":"144960"},{"Metabolite":"FA 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}