List of molecular docking based generated outcomes of compounds (1 and 2) against studied proteins. Binding energy (BE, kcal mol−1) and inhibition constant (IC)a.
| Target proteins | Compound 1 | Compound 2 | ||||
|---|---|---|---|---|---|---|
| Selected pose | BE | IC | Selected pose | BE | IC | |
| GST | 30 | −3.77 | 1.72 mM | 9 | −1.69 | 57.82 mM |
| CYB | 19 | −2.75 | 9.68 mM | 33 | −1.3 | 111.76 mM |
| MPEXP | 19 | −4.63 | 401.46 μM | 27 | −5.47 | 98.28 μM |
| PLM | 41 | −7.56 | 10.55 μM | 39 | −8.49 | 600.03 nM |
| DPS | 35 | −4.22 | 805.09 μM | 26 | −4.7 | 358.79 μM |
| CDK | 40 | −6.77 | 10.94 μM | 3 | −5.47 | 97.91 μM |
| GR | 43 | −4.05 | 1.07 mM | 23 | −2.56 | 13.18 mM |
| DOD | 26 | −5.52 | 89 μM | 27 | 12.54 | N/A |
| FR | 3 | −3.96 | 1.25 mM | 25 | −4.25 | 768.57 μM |
| DRTS | 6 | −5.99 | 40.75 μM | 2 | −2.64 | 11.7 mM |
GST – glutathione S-transferase Q8MU52; CYB – cytochrome b Q02768; MPEXP – malaria protein EXP-1 P04926; PLM – plasmepsin-II P46925; DPS – dihydropteroate synthetase Q27738; CDK – calcium-dependent protein kinase 1 P62344; GR – glutathione reductase Q94655; DOD – dihydroorotate dehydrogenase (quinone), mitochondrial Q08210; FR – ferredoxin-NADP reductase, apicoplast C6KT68; DRTS – bifunctional dihydrofolate reductase-thymidylate synthase P13922.