{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002371","ANALYSIS_ID":"AN003866","VERSION":"1","CREATED_ON":"12-15-2022"},

"PROJECT":{"PROJECT_TITLE":"Pyruvate dehydrogenase kinase supports macrophage NLRP3 inflammasome activation during acute inflammation","PROJECT_TYPE":"Basic research","PROJECT_SUMMARY":"Activating macrophage NLRP3 inflammasome can promote excessive inflammation, with severe cell and tissue damage and organ dysfunction. Here, we show that pharmacological or genetic inhibition of pyruvate dehydrogenase kinase (PDHK) significantly attenuates NLRP3 inflammasome activation in murine and human macrophages and septic mice by lowering caspase-1 cleavage and IL-1beta secretion. Inhibiting PDHK reverses NLRP3 inflammasome-induced metabolic reprogramming, enhances autophagy, promotes mitochondrial fusion over fission, preserves cristae ultrastructure, and attenuates mitochondrial ROS production. The suppressive effect of PDHK inhibition on the NLRP3 inflammasome is independent of its canonical role as a pyruvate dehydrogenase regulator. We suggest that PDHK inhibition improves mitochondrial fitness by reversing NLRP3 inflammasome activation in acutely inflamed macrophages.","INSTITUTE":"Wake Forest School of Medicine","LAST_NAME":"Zhu","FIRST_NAME":"Xuewei","ADDRESS":"575 Patterson Ave","EMAIL":"xwzhu@wakehealth.edu","PHONE":"3367131445","DOI":"http://dx.doi.org/10.21228/M8Q13W"},

"STUDY":{"STUDY_TITLE":"High-resolution metabolomics analysis of NLRP3 inflammasome activated macrophages","STUDY_TYPE":"MS analysis","STUDY_SUMMARY":"Activating macrophage NLRP3 inflammasome can promote excessive inflammation, with severe cell and tissue damage and organ dysfunction. Here, we show that pharmacological or genetic inhibition of pyruvate dehydrogenase kinase (PDHK) significantly attenuates NLRP3 inflammasome activation in murine and human macrophages and septic mice by lowering caspase-1 cleavage and IL-1beta secretion. Inhibiting PDHK reverses NLRP3 inflammasome-induced metabolic reprogramming, enhances autophagy, promotes mitochondrial fusion over fission, preserves cristae ultrastructure, and attenuates mitochondrial ROS production. The suppressive effect of PDHK inhibition on the NLRP3 inflammasome is independent of its canonical role as a pyruvate dehydrogenase regulator. We suggest that PDHK inhibition improves mitochondrial fitness by reversing NLRP3 inflammasome activation in acutely inflamed macrophages.","INSTITUTE":"Wake Forest School of Medicine","LAST_NAME":"Zhu","FIRST_NAME":"Xuewei","ADDRESS":"575 Pattern Ave.","EMAIL":"xwzhu@wakehealth.edu","PHONE":"3367131445","SUBMIT_DATE":"2022-11-15"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"LA-1",
"Factors":{"Treatment":"LPS+ATP"},
"Additional sample data":{"RAW_FILE_NAME":"LA-1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"LA-2",
"Factors":{"Treatment":"LPS+ATP"},
"Additional sample data":{"RAW_FILE_NAME":"LA-2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"LA-3",
"Factors":{"Treatment":"LPS+ATP"},
"Additional sample data":{"RAW_FILE_NAME":"LA-3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"LA-4",
"Factors":{"Treatment":"LPS+ATP"},
"Additional sample data":{"RAW_FILE_NAME":"LA-4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"LJA-1",
"Factors":{"Treatment":"LPS+JX06+ATP"},
"Additional sample data":{"RAW_FILE_NAME":"LJA-1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"LJA-2",
"Factors":{"Treatment":"LPS+JX06+ATP"},
"Additional sample data":{"RAW_FILE_NAME":"LJA-2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"LJA-3",
"Factors":{"Treatment":"LPS+JX06+ATP"},
"Additional sample data":{"RAW_FILE_NAME":"LJA-3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"LJA-4",
"Factors":{"Treatment":"LPS+JX06+ATP"},
"Additional sample data":{"RAW_FILE_NAME":"LJA-4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control-1",
"Factors":{"Treatment":"No treatment"},
"Additional sample data":{"RAW_FILE_NAME":"Control-1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control-2",
"Factors":{"Treatment":"No treatment"},
"Additional sample data":{"RAW_FILE_NAME":"Control-2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control-3",
"Factors":{"Treatment":"No treatment"},
"Additional sample data":{"RAW_FILE_NAME":"Control-3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control-4",
"Factors":{"Treatment":"No treatment"},
"Additional sample data":{"RAW_FILE_NAME":"Control-4.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Mouse bone marrow was cultured in low glucose DMEM supplemented with 30% L929 cell-conditioned medium, 20% FBS, 2 mM L-glutamine, 1 mM sodium pyruvate, 100 U/ml penicillin, and 100 µg/ml streptomycin for 6-7 days until the cells reached confluence. BMDMs were then reseeded in culture dishes overnight in RPMI-1640 medium containing 1% Nutridoma-SP medium (Sigma-Aldrich). LPS-primed BMDMs were stimulated with 5 mM ATP in the presence or absence of 10 uM JX06 for 45 min. Unstimulated macrophages were used as control.","SAMPLE_TYPE":"Macrophages","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Macrophages were treated with 300 ng/ml LPS for 3 h. LPS-primed BMDMs were stimulated with 5 mM ATP in the presence or absence of 10 uM JX06 for 45 min. Unstimulated macrophages were used as control.","TREATMENT_COMPOUND":"LPS, ATP, JX06"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Macrophages were lysed, and polar metabolites were extracted using methanol and H2O (80:20; HPLC Grade; Sigma-Aldrich) (Liu et al., 2015). Extracts were dried in a vacuum concentrator at room temperature and stored at -80 freezer.","PROCESSING_STORAGE_CONDITIONS":"Described in summary","EXTRACTION_METHOD":"methanol and H2O","EXTRACT_STORAGE":"-80℃"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"The HPLC (Ultimate 3000 UHPLC) is coupled to QE-MS (Thermo Scientific) for metabolite separation and detection. An Xbridge amide column (100 × 2.1 mm i.d., 3.5 μm; Waters) is employed for compound separation at room temperature. The mobile phase A is water containing 5 mM ammonium acetate (pH 6.8), and the mobile phase B is acetonitrile. The linear gradient used is as follows: 0 min, 85% B; 1.5 min, 85% B, 5.5 min, 35% B; 10 min, 35% B, 10.5 min, 35% B, 14.5 min, 35% B, 15 min, 85% B, and 20 min, 85% B. The flow rate was 0.15 mL/min from 0 to 10 min and 15 to 20 min and 0.3 mL/min from 10.5 to 14.5 min. The QE-MS is equipped with a HESI probe with related parameters set as below: heater temperature, 120 °C; sheath gas, 30; auxiliary gas, 10; sweep gas, 3; spray voltage, 3.0 kV for the positive mode and 2.5 kV for the negative mode; capillary temperature, 320 °C; S-lens, 55; scan range (m/z): 70 to 900 for pos mode (1.31 to 12.5 min) and neg mode (1.31 to 6.6 min) and 100 to 1000 for neg mode (6.61 to 12.5 min); resolution: 70000; automated gain control (AGC), 3 × 106 ions. Customized mass calibration was performed before data acquisition.","METHODS_FILENAME":"The_HPLC_methods.docx","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Waters XBridge Amide (100 x 4.6mm,3.5um)","FLOW_GRADIENT":"The linear gradient used is as follows: 0 min, 85% B; 1.5 min, 85% B, 5.5 min, 35% B; 10 min, 35% B, 10.5 min, 35% B, 14.5 min, 35% B, 15 min, 85% B, and 20 min, 85% B.","FLOW_RATE":"0.15 mL/min from 0 to 10 min and 15 to 20 min and 0.3 mL/min from 10.5 to 14.5 min.","SOLVENT_A":"100% water; 5 mM ammonium acetate, pH 6.8","SOLVENT_B":"100% acetonitrile","CHROMATOGRAPHY_TYPE":"HILIC"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Plus Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","MS_COMMENTS":"LC-MS peak extraction and integration were performed using commercial available software Sieve 2.2 (Thermo Scientific). The peak area was used to represent the relative abundance of each metabolite in different samples.","ION_MODE":"UNSPECIFIED"},

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

"Data":[{"Metabolite":"11^-Carboxy-alpha-chromanol","LA-1":"1225586.1840","LA-2":"1302032.5890","LA-3":"394190.6550","LA-4":"278455.0980","LJA-1":"372024.5490","LJA-2":"466920.9360","LJA-3":"333806.1720","LJA-4":"367584.1350","Control-1":"550531.2450","Control-2":"322534.9350","Control-3":"225940.3680","Control-4":"277872.1290"},{"Metabolite":"13-carboxy-gama-tocopherol","LA-1":"4674455.8800","LA-2":"3961625.5920","LA-3":"4446565.6710","LA-4":"4282139.7120","LJA-1":"4433739.0600","LJA-2":"3589454.6160","LJA-3":"3666719.1150","LJA-4":"3504675.1290","Control-1":"3754974.6060","Control-2":"3552007.0080","Control-3":"3336537.7920","Control-4":"3019968.6360"},{"Metabolite":"1_3-diphosphoglycerate /2_3-diphosphoglycerate /(1_3BPG or2_3BPG)","LA-1":"5165839.6650","LA-2":"4960292.9880","LA-3":"775836.0060","LA-4":"3778693.0770","LJA-1":"10648687.3400","LJA-2":"6561427.4610","LJA-3":"2409863.3280","LJA-4":"5295618.2310","Control-1":"1000.0000","Control-2":"23294.9880","Control-3":"37114.9230","Control-4":"26371.5060"},{"Metabolite":"15(S)-Hydroxyeicosatrienoic acid","LA-1":"1678306.3050","LA-2":"1571440.0380","LA-3":"2038420.0920","LA-4":"1851056.4090","LJA-1":"854691.9210","LJA-2":"874386.9690","LJA-3":"878331.3690","LJA-4":"937909.8630","Control-1":"213562.7460","Control-2":"218001.0750","Control-3":"252596.0670","Control-4":"224376.9120"},{"Metabolite":"2-aminomuconate","LA-1":"558225.1440","LA-2":"800024.2980","LA-3":"170857.9560","LA-4":"228781.0140","LJA-1":"601967.5380","LJA-2":"634917.8700","LJA-3":"602325.4770","LJA-4":"738697.2000","Control-1":"1573871.1180","Control-2":"2330149.3980","Control-3":"1930113.8730","Control-4":"1635443.8560"},{"Metabolite":"2-deoxycytidine","LA-1":"1474578.6000","LA-2":"1228880.9370","LA-3":"1060767.1740","LA-4":"943631.1840","LJA-1":"1475160.2850","LJA-2":"1130120.8260","LJA-3":"1243569.2280","LJA-4":"881911.4280","Control-1":"6539520.8640","Control-2":"6158644.1280","Control-3":"5591906.6850","Control-4":"7600192.3260"},{"Metabolite":"2-deoxy-D-ribose","LA-1":"4307741.9550","LA-2":"4497726.0240","LA-3":"5494718.1360","LA-4":"5299748.4270","LJA-1":"4808537.8500","LJA-2":"4660215.3060","LJA-3":"4779380.1930","LJA-4":"4802050.9740","Control-1":"3791067.2460","Control-2":"4038727.9590","Control-3":"3948480.3600","Control-4":"3444106.6140"},{"Metabolite":"2-deoxy-D-ribose 5-phosphate/2-Deoxy-D-ribose 1-phosphate","LA-1":"5337314.0700","LA-2":"6275765.5500","LA-3":"5646996.6360","LA-4":"4249592.8440","LJA-1":"9423813.3900","LJA-2":"8397295.8900","LJA-3":"9485447.9580","LJA-4":"8310047.3280","Control-1":"12942666.1200","Control-2":"15844635.9300","Control-3":"15121631.3700","Control-4":"12214439.6900"},{"Metabolite":"2-Hydroxyglutarate","LA-1":"28220624.8800","LA-2":"29470017.0800","LA-3":"23808632.6200","LA-4":"25562463.0500","LJA-1":"39804326.7600","LJA-2":"36714661.4900","LJA-3":"33837111.6400","LJA-4":"35852630.3200","Control-1":"49417256.5200","Control-2":"57557935.6600","Control-3":"55501234.4800","Control-4":"52129534.0500"},{"Metabolite":"2-methylglutaconic acid","LA-1":"246740786.1000","LA-2":"260903614.3000","LA-3":"320124438.3000","LA-4":"275204186.3000","LJA-1":"269696116.0000","LJA-2":"261057409.1000","LJA-3":"286381202.8000","LJA-4":"262171585.9000","Control-1":"209747014.5000","Control-2":"216665774.5000","Control-3":"218775066.2000","Control-4":"190014012.0000"},{"Metabolite":"2-oxoglutarate(2-)","LA-1":"18985540.1000","LA-2":"22456605.8500","LA-3":"31585693.3600","LA-4":"20638848.1300","LJA-1":"32226547.2800","LJA-2":"27059365.9900","LJA-3":"34139283.0800","LJA-4":"29399679.5900","Control-1":"41236966.5800","Control-2":"44308394.2800","Control-3":"44227422.9700","Control-4":"37739020.0700"},{"Metabolite":"3_5-dihydroxy-3_4-dihydro-1_4-benzothiazine","LA-1":"10926.9000","LA-2":"40660.4250","LA-3":"25095.9600","LA-4":"21888.3060","LJA-1":"1000.0000","LJA-2":"1000.0000","LJA-3":"1000.0000","LJA-4":"11220.7200","Control-1":"2025064.2600","Control-2":"2342635.3410","Control-3":"2458583.5950","Control-4":"2070900.1050"},{"Metabolite":"3-hydroxyhexadecenoylcarnitine","LA-1":"35551800.2200","LA-2":"7644465.0750","LA-3":"3727492.5780","LA-4":"1573870.5840","LJA-1":"2924912.7420","LJA-2":"1408205.3040","LJA-3":"1800800.3820","LJA-4":"790724.7840","Control-1":"33399677.9400","Control-2":"6812434.4100","Control-3":"2338611.9330","Control-4":"1834532.7450"},{"Metabolite":"3-hydroxy-isovaleryl carnitine","LA-1":"1553620.6830","LA-2":"1949021.8440","LA-3":"2052493.1640","LA-4":"1802106.0780","LJA-1":"3486712.0800","LJA-2":"3531473.1750","LJA-3":"3252215.1960","LJA-4":"3173377.9800","Control-1":"3781193.3070","Control-2":"4311661.9740","Control-3":"4549365.5100","Control-4":"3964632.9240"},{"Metabolite":"3-methyl-2-oxopentanoate/4-methyl-2-oxopentanoate(ketoleucine)","LA-1":"39246216.0500","LA-2":"41828700.6700","LA-3":"48945377.5500","LA-4":"40357967.6500","LJA-1":"48766318.1300","LJA-2":"44934860.0600","LJA-3":"52087101.0800","LJA-4":"48196914.9800","Control-1":"46488197.9500","Control-2":"49034910.7600","Control-3":"51369511.2200","Control-4":"45418461.4600"},{"Metabolite":"3-Ureidoisobutyrate/Glycylsarcosine","LA-1":"5368222574.0000","LA-2":"5435633322.0000","LA-3":"6893191157.0000","LA-4":"6015052429.0000","LJA-1":"5966201058.0000","LJA-2":"5774518749.0000","LJA-3":"6510456633.0000","LJA-4":"5835295185.0000","Control-1":"4820913336.0000","Control-2":"4809204677.0000","Control-3":"5021927296.0000","Control-4":"4259468370.0000"},{"Metabolite":"4alpha-5-epoxy-8alpha-hydroperoxytocopherone/7-8-epoxy-8alpha-hydroperoxytocopherone","LA-1":"1000.0000","LA-2":"25218.6810","LA-3":"1000.0000","LA-4":"33528.1980","LJA-1":"62488.1340","LJA-2":"1000.0000","LJA-3":"1000.0000","LJA-4":"1000.0000","Control-1":"358378.3410","Control-2":"639346.6140","Control-3":"363403.7460","Control-4":"410069.3880"},{"Metabolite":"4-hydroperoxy-2-nonenal","LA-1":"2472805.1400","LA-2":"2343260.9550","LA-3":"2137066.1100","LA-4":"2295381.7770","LJA-1":"2033819.7420","LJA-2":"2062507.3320","LJA-3":"2120716.4130","LJA-4":"1928387.5290","Control-1":"2013044.3610","Control-2":"1588672.0140","Control-3":"1517313.3990","Control-4":"1658648.1060"},{"Metabolite":"4-hydroxy-2-nonenal/3_4-epoxynonanal","LA-1":"7485038.5020","LA-2":"7471154.0670","LA-3":"6650620.9920","LA-4":"7771710.2490","LJA-1":"7438163.1150","LJA-2":"7350656.4300","LJA-3":"7495493.7480","LJA-4":"7665402.9630","Control-1":"7549535.0070","Control-2":"7885507.8900","Control-3":"7604551.4310","Control-4":"7656153.9090"},{"Metabolite":"4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3_4-Dihydroxyphenylacetaldehyde","LA-1":"5539103.1210","LA-2":"4686653.7690","LA-3":"5779358.3460","LA-4":"4985243.0340","LJA-1":"4859666.0490","LJA-2":"5016731.6310","LJA-3":"6581183.9280","LJA-4":"4927076.7990","Control-1":"8918905.1970","Control-2":"4449663.9330","Control-3":"4336479.8490","Control-4":"4569923.0970"},{"Metabolite":"4-nitrophenolate","LA-1":"2209860.6780","LA-2":"1667089.8150","LA-3":"2593985.8920","LA-4":"1537528.4010","LJA-1":"1671430.9050","LJA-2":"1326647.3190","LJA-3":"1664768.6640","LJA-4":"1684847.8800","Control-1":"2171310.9960","Control-2":"1692872.0010","Control-3":"2057399.5800","Control-4":"2363383.7430"},{"Metabolite":"5_6-dihydrothymine","LA-1":"31745938.2900","LA-2":"29506188.9200","LA-3":"44303365.5900","LA-4":"30928446.9800","LJA-1":"33766486.5500","LJA-2":"37994183.4400","LJA-3":"45678595.6600","LJA-4":"38881036.7000","Control-1":"89986673.3700","Control-2":"94443298.1100","Control-3":"89409436.7300","Control-4":"86549888.9500"},{"Metabolite":"5-Hydroxyisourate","LA-1":"997908.2130","LA-2":"933330.2130","LA-3":"1146381.4230","LA-4":"1440148.1340","LJA-1":"1187227.5180","LJA-2":"1316349.8970","LJA-3":"1261550.3460","LJA-4":"1631717.4990","Control-1":"285406.3980","Control-2":"334148.8170","Control-3":"346404.6720","Control-4":"303147.1410"},{"Metabolite":"5-methoxytryptophol","LA-1":"943024.7160","LA-2":"901530.9690","LA-3":"949178.5110","LA-4":"971909.4900","LJA-1":"1028876.1690","LJA-2":"1179628.3320","LJA-3":"988950.5850","LJA-4":"953083.6830","Control-1":"414622.1340","Control-2":"494896.5960","Control-3":"515579.0220","Control-4":"541989.5850"},{"Metabolite":"5-Methylthioadenosine","LA-1":"5245252.2570","LA-2":"6431149.9830","LA-3":"4216003.4190","LA-4":"4102989.7650","LJA-1":"5395111.1040","LJA-2":"6223230.5850","LJA-3":"5609565.9840","LJA-4":"6342957.2220","Control-1":"19344992.3300","Control-2":"25028162.6600","Control-3":"29730953.4600","Control-4":"24496998.2200"},{"Metabolite":"5-oxoproline/L-1-Pyrroline-3-hydroxy-5-carboxylate","LA-1":"7679580463.0000","LA-2":"8634019376.0000","LA-3":"10210762032.0000","LA-4":"8743875642.0000","LJA-1":"8741699500.0000","LJA-2":"8804605106.0000","LJA-3":"9447473200.0000","LJA-4":"8545726263.0000","Control-1":"6799362408.0000","Control-2":"7307722254.0000","Control-3":"7485333463.0000","Control-4":"6357393856.0000"},{"Metabolite":"5-Phospho-beta-D-ribosylamine","LA-1":"7709637.2640","LA-2":"8211106.1640","LA-3":"8488459.3800","LA-4":"9135303.7020","LJA-1":"9039792.2010","LJA-2":"8801394.0600","LJA-3":"8445670.8480","LJA-4":"8747646.5880","Control-1":"9329369.2470","Control-2":"9339847.2750","Control-3":"9460529.5140","Control-4":"8747821.9980"},{"Metabolite":"6-Phosphogluconic acid","LA-1":"1408238.1240","LA-2":"1733470.3200","LA-3":"1994038.0680","LA-4":"1823449.7220","LJA-1":"2312614.7310","LJA-2":"2271561.7980","LJA-3":"2409743.3430","LJA-4":"2091292.6080","Control-1":"387696.9240","Control-2":"550555.7220","Control-3":"505362.3720","Control-4":"345371.8980"},{"Metabolite":"8_11_14-Eicosatrienoic acid 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