N-Substituted Phenylhydrazones Kill the Ring Stage of Plasmodium falciparum
Table 2
Results of blind and local docking of PHN1, PHN2, PHN3, PHN4, PHN5, and PHN6 with plasmepsin II (PDB ID: 1LF3), plasmepsin IV (PDB ID: 1LS5), and falcipain-2 protease (PDB ID: 6SSZ).
Compounds
Binding energy (kcal/mol)
Plasmepsin II (1LF3)
Plasmepsin IV (1LS5)
Falcipain-2 (6SSZ)
B1
B2
L1
L2
B1
B2
L1
L2
B1
B2
L1
L2
PHN1
-8.3
-7.9
-8.0
-8.0
-8.4
-8.3
-8.3
-8.3
-7.3
-6.9
-7.4
-7.2
PHN2
-7.5
-7.3
-7.6
-7.7
-7.1
-7.1
-7.5
-7.4
-6.8
-6.6
-6.9
-6.9
PHN3
-7.3
-7.3
-7.2
-7.3
-7.4
-7.2
-7.7
-7.7
-7.1
-7.1
-6.8
-6.9
PHN4
-7.5
-7.6
-7.6
-7.6
-7.8
-7.6
-7.4
-7.6
-6.8
-6.3
-6.7
-6.6
PHN5
-7.4
-7.3
7.4
-7.4
-7.6
-7.6
-7.8
-7.6
-6.1
-6.0
-7.0
-7.0
PHN6
-7.3
-7.3
-7.6
-7.6
-7.6
-7.6
-7.8
-7.8
-6.5
-6.2
-7.1
-7.1
Chloroquine
-6.3
-6.2
-6.2
-6.2
-6.4
-6.5
-6.5
-6.4
-5.8
-5.9
-5.9
-5.8
B1 = first round of blind docking; B2 = second round of blind docking; L1 = first round of local docking; L2 = second round of local docking.
