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Table 9 Summary of binding affinities of interactions between maleimides and different L. donovani receptors used for the target fishing

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

COMP ID Protein–ligand binding affinities (kcal/mol)
5ZWY 2XOX 3SPX 6K91 3QW4
1  − 5.4  − 5.1  − 5.2  − 5.5  − 4.8
2  − 5.3  − 5.1  − 5.6  − 6.0  − 4.9
3  − 5.4  − 5.2  − 5.3  − 6.0  − 4.8
4  − 5.4  − 5.4  − 5.7  − 6.4  − 5.3
5  − 4.9  − 5.2  − 5.9  − 6.9  − 5.0
6  − 6.2  − 6.0  − 6.7  − 7.1  − 5.6
7  − 6.4  − 6.5  − 6.7  − 7.6  − 6.3
8  − 6.4  − 6.7  − 6.6  − 7.0  − 6.5
9  − 6.2  − 6.4  − 6.6  − 6.7  − 5.9
10  − 6.2  − 6.7  − 7.0  − 5.4  − 5.8
11  − 6.1  − 6.1  − 6.1  − 6.3  − 5.9
12  − 5.8  − 6.0  − 6.8  − 6.8  − 5.3
13  − 6.8  − 6.3  − 7.1  − 7.3  − 6.0
14  − 7.0  − 6.8  − 7.1  − 7.7  − 6.3
15  − 6.5  − 6.9  − 7.3  − 6.7  − 6.3
16  − 6.7  − 6.4  − 6.5  − 6.8  − 6.2
17  − 5.6  − 5.8  − 5.9  − 5.9  − 5.1
18  − 5.7  − 5.9  − 5.7  − 6.1  − 5.5
19  − 5.5  − 5.5  − 6.1  − 6.3  − 5.8
20  − 6.3  − 6.4  − 7.2  − 7.5  − 6.5
21  − 6.4  − 6.6  − 7.1  − 7.7  − 6.2
22  − 6.7  − 7.1  − 7.1  − 7.2  − 6.8
23  − 6.4  − 7.0  − 6.8  − 6.2  − 6.5
24  − 6.6  − 6.5  − 7.0  − 7.8  − 6.2
25  − 6.7  − 6.8  − 7.4  − 7.4  − 5.9
26  − 6.1  − 6.0  − 6.3  − 7.0  − 6.3
27  − 5.7  − 6.0  − 5.9  − 6.0  − 5.2
28  − 6.1  − 6.2  − 6.3  − 7.0  − 6.3
Pentamidine  − 6.4  − 6.8  − 7.4  − 8.1  − 7.0
  1. PDB ID—5ZWY, 2XOX, 3SPX, 6K91, 3QW4