Open Access
Table 3
ASP scoring function of molecular docking between PcyDHFR and PcyDHPS and its inhibitors.
| Proteins | Substrate/Inhibitors | Variants of P. cynomolgi |
Relative of docking score1 |
|||
|---|---|---|---|---|---|---|
| Wild-type | Human | Macaque | ΔHuman | ΔMacaque | ||
| PcyDHFR | Pyrimethamine | 37.14 (0.15) | 37.46 (0.15) | 37.20 (0.15) | −0.32 | −0.06 |
| Cycloguanil | 36.52 (0.15) | 37.05 (0.15) | 36.75 (0.15) | −0.53 | −0.23 | |
| Trimethoprim | 36.00 (0.12) | 36.30 (0.13) | 35.45 (0.12) | −0.30 | 0.55 | |
| P218 | 49.53 (0.14) | 50.33 (0.14) | 49.50 (0.14) | −0.80 | 0.03 | |
| P65 | 45.87 (0.12) | 45.50 (0.12) | 45.76 (0.12) | 0.37 | 0.11 | |
| WR99210 | 44.63 (0.11) | 44.21 (0.11) | 44.87 (0.11) | 0.42 | −0.24 | |
| PcyDHPS | pABA | 13.28 (0.10) | 14.02 (0.10) | 14.41 (0.11) | −0.74 | −1.12 |
| Sulfadoxine | 19.89 (0.06) | 22.09 (0.07) | 20.94 (0.07) | −2.20 | −1.05 | |
| Sulfamethoxazole | 16.67 (0.07) | 17.63 (0.07) | 17.12 (0.07) | −0.96 | −0.46 | |
Note: The value in parentheses describes a normalization scoring function by dividing it by the molecular weight of its inhibitors. 1represents a relative of its docking score with the wild-type.
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