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. 2016 Oct 21;60(11):6650–6663. doi: 10.1128/AAC.01226-16

TABLE 1.

Key LC-MS and GC-MS data demonstrating classification of Malaria Box compounds according to the three major mechanistic clusters based on correlation of all metabolite levels (LC-MS) and levels of selected metabolites (GC-MS)

Mechanistic cluster and compound HEOS identifier LC-MS dataa correlation (r) with:
 GC-MS data (abundance relative to that of ctrl)b
Artemisinin Quinoline Atovaquone Pipecolate Putrescine Fumarate GABA
Artemisinin-like
    Artemisinin (plate 1) 0.77 −0.32 −0.23 0.10 0.49 1.15 0.32
    Artemisinin (plate 3) 0.73 −0.10 −0.17
    Artemisinin (plate 5) 0.72 −0.16 −0.23
    A8 MMV019406 0.47 −0.31 0.004 0.40 0.81 0.86 1.05
    B2 MMV006427 0.57 −0.17 −0.20 0.21 0.50 1.01 1.63
    B5 MMV000570 0.48 −0.17 −0.15 0.25 0.77 0.96 1.08
    B9 MMV085583 0.42 −0.17 −0.06 0.16 0.67 0.74 0.82
    C11 MMV665878 0.52 −0.10 −0.12 0.16 1.02 1.06 0.43
    D8 MMV020788 0.34 −0.15 −0.08 0.16 0.42 0.92 0.40
    D10 MMV665785 0.39 −0.10 −0.08 0.13 0.55 0.99 0.40
    D11 MMV665831 0.47 −0.13 −0.03 0.11 0.65 1.18 0.38
    E3 MMV000642 0.32 −0.06 −0.02 0.09 0.34 1.34 0.49
    F6 MMV006429 0.50 −0.12 −0.17 0.09 0.37 1.40 0.63
    F11 MMV665841 0.61 −0.19 −0.31 0.07 0.32 1.58 0.42
    H3 MMV000662 0.46 −0.09 −0.19 0.10 0.41 1.34 0.71
    MB2_A6 MMV007564 0.40 −0.18 −0.19 ND3 ND ND ND
Quinoline-like
    Chloroquine −0.29 0.98 −0.04 0.08 0.11 1.14 0.41
    Piperaquine −0.08 0.78 −0.03 0.11 0.14 1.71 0.69
    B8 MMV019871 −0.26 0.44 0.004 0.76 1.01 0.74 0.99
    C4 MMV020549 −0.14 0.50 −0.04 0.19 0.43 1.15 0.38
    C9 MMV000448 −0.26 0.57 −0.06 0.27 0.60 1.08 0.42
    C10 MMV020500 −0.32 0.58 −0.04 0.13 0.77 1.04 0.39
    E5 MMV006172 −0.36 0.66 −0.02 0.15 0.14 1.56 0.48
    E7 MMV006087 −0.35 0.65 −0.03 0.09 0.09 1.26 0.33
Pyrimidine synthesis inhibitors
    Atovaquone (plate 1) −0.26 −0.04 0.97 1.06 0.84 2.23 2.43
    Atovaquone (plate 2) −0.27 −0.06 0.99
    Atovaquone (plate 4) −0.29 −0.03 0.99
    A4 MMV396680 −0.21 −0.16 0.94 0.89 0.92 1.23 1.02
    A6 MMV008294 −0.27 −0.06 0.99 1.15 0.97 2.59 2.26
    A7 MMV011259 −0.26 −0.05 0.997 1.21 1.20 5.01 6.00
    B6 MMV020439 −0.28 −0.05 0.90 0.67 0.93 1.67 2.15
    B11 MMV665874 −0.28 −0.03 0.98 1.21 1.22 4.86 5.37
    C3 MMV665977 −0.29 −0.05 0.96 0.74 0.78 3.06 1.26
    C8 MMV007695 −0.10 −0.11 0.81 1.10 1.09 1.28 1.34
    D3 MMV666596 −0.29 −0.03 0.99 1.17 1.09 1.58 1.47
    D4 MMV396679 −0.26 −0.03 0.98 1.12 0.98 1.75 1.28
    D9 MMV666691 −0.29 −0.04 0.98 0.96 0.98 2.96 1.49
    E2 MMV011099 −0.29 −0.03 0.996 0.95 0.91 3.36 3.58
    E6 MMV006309 −0.26 −0.04 0.97 0.89 0.94 2.97 3.89
    E11 MMV665876 −0.28 −0.03 0.98 1.13 0.99 3.48 3.89
    F2 MMV666023 −0.18 −0.05 0.74 0.79 0.69 2.24 2.34
    G2 MMV007116 −0.20 −0.04 0.76 1.24 0.85 3.32 3.15
    G5 MMV019258 −0.21 −0.03 0.72 1.16 1.06 3.64 3.18
    G7 MMV011256 −0.21 −0.03 0.72 1.17 1.04 4.49 3.85
    G8 MMV666693 −0.21 −0.03 0.72 1.03 0.94 3.79 3.52
    G10 MMV665827 −0.21 −0.03 0.71 1.17 0.96 2.82 3.19
    H6 MMV006457 −0.22 −0.08 0.97 1.05 1.01 1.40 1.38
    H7 MMV396693 −0.20 −0.12 0.93 0.99 0.93 2.59 1.43
    H11 MMV666021 −0.25 −0.10 0.96 1.06 1.01 1.21 1.03
    MB2_A4 MMV666103 −0.27 −0.03 0.95 ND ND ND ND
    MB2_A9 MMV000563 −0.28 −0.03 0.98 ND ND ND ND
a

Pearson correlation between relative metabolite abundances for compounds compared to artemisinin (using average values from the three independent artemisinin experiments), quinolines (using average values from chloroquine and piperaquine experiments), and atovaquone (using average values from the three independent atovaquone experiments). Positive correlations (r > 3) are shown in bold.

b

Abundance of metabolites based on GC-MS peak area relative to that of untreated control. Statistically significant changes are shown in bold (Student's t test; α = 0.05, n = 4). ctrl, control; ND, not determined.