Table 1.
PLP Fitness and PLP score docking scores of NADPH, dihydrofolate, and pyrimethamine for all 17 homology models of Plasmodium wt DHFR sequences
| NADPH
|
Dihydrofolate (DHF)
|
Pyrimethamine
|
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| PLP Fitness | Ratio versus Pf | PLP Score | Ratio versus Pf | PLP Fitness | Ratio versus Pf | PLP Score | Ratio versus Pf | PLP Fitness | Ratio versus DHF | PLP Score | Ratio versus DHF | |
| P. falciparum | 83.66 | N/A | −63.49 | N/A | 72.71 | N/A | −66.18 | N/A | 58.77 | 0.8083 | 51.55 | 0.7789 |
| P. billbrayi | 93.32 | 1.1155 | −76.92 | 1.2115 | 73.33 | 1.0085 | −63.08 | 0.9532 | 64.20 | 0.8755 | 57.03 | 0.9041 |
| P. berghei | 96.08 | 1.1485 | −70.92 | 1.1170 | 59.26 | 0.8150 | −62.50 | 0.9444 | 58.39 | 0.9853 | 52.14 | 0.8342 |
| P. billcollinsi | 90.48 | 1.0815 | −68.98 | 1.0865 | 72.57 | 0.9981 | −65.97 | 0.9968 | 63.04 | 0.8687 | 55.43 | 0.8402 |
| P. brasilianum | 68.20 | 0.8152 | −54.18 | 0.8534 | 68.49 | 0.9420 | −62.77 | 0.9485 | 64.28 | 0.9385 | 58.26 | 0.9282 |
| P. chabaudi | 68.25 | 0.8158 | −56.19 | 0.8850 | 54.49 | 0.7494 | −50.87 | 0.7687 | N/A | N/A | N/A | N/A |
| P. cynomolgi | 59.94 | 0.7165 | −45.47 | 0.7162 | 61.12 | 0.8406 | −59.27 | 0.8956 | 62.47 | 1.0221 | 54.03 | 0.9116 |
| P. gallinaceum | 78.36 | 0.9366 | −57.85 | 0.9112 | 77.57 | 1.0668 | −74.62 | 1.1275 | 61.57 | 0.7937 | 54.15 | 0.7257 |
| P. inui | 98.91 | 1.1823 | −71.33 | 1.1235 | 69.81 | 0.9601 | −63.25 | 0.9557 | 66.15 | 0.9476 | 56.59 | 0.8947 |
| P. knowlesi | 72.26 | 0.8637 | −61.45 | 0.9679 | 76.14 | 1.0472 | −64.49 | 0.9745 | 63.59 | 0.8352 | 57.33 | 0.8890 |
| P. knowlesi H | 88.20 | 1.0543 | −70.86 | 1.1161 | 62.18 | 0.8552 | −55.47 | 0.8382 | 50.99 | 0.8200 | 44.39 | 0.8003 |
| P. malariae | 76.91 | 0.9193 | −63.56 | 1.0011 | 75.69 | 1.0410 | −68.43 | 1.0340 | 62.08 | 0.8202 | 56.68 | 0.8283 |
| P. ovale | 79.66 | 0.9522 | −59.45 | 0.9364 | 63.68 | 0.8758 | −57.33 | 0.8663 | 67.50 | 1.0600 | 64.46 | 1.1244 |
| P. reichenowi | 85.93 | 1.0271 | −68.71 | 1.0822 | 70.01 | 0.9629 | −66.84 | 1.0100 | 62.03 | 0.8860 | 56.34 | 0.8429 |
| P. vinckei | 78.24 | 0.9352 | −59.44 | 0.9362 | 64.47 | 0.8867 | −60.12 | 0.9084 | 67.94 | 1.0538 | 60.61 | 1.0082 |
| P. yoelli yoelli | 28.44 | 0.3399 | −19.27 | 0.3035 | 64.14 | 0.8821 | −57.27 | 0.8654 | N/A | N/A | N/A | N/A |
| P. vivax | 104.40 | 1.2479 | −82.27 | 1.2958 | 66.06 | 0.9085 | −59.25 | 0.8953 | 67.33 | 1.0192 | 56.85 | 0.9595 |
Included are ratios of NADPH and dihydrofolate docking scores for each Plasmodium species versus P. falciparum. Also included are the ratios of docking scores of pyrimethamine versus dihydrofolate. Bolded values represent possible resistance to pyrimethamine. N/A indicates inability to bind. Bolded values indicate potential resistance to pyrimethamine