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. 2020 Sep 25;10(58):35516–35530. doi: 10.1039/d0ra03997g

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
a

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.