Table 6 Re-docking validation of whole molecule docking using AutoDock Vina.
From: Click Inspired Synthesis of Novel Cinchonidine Glycoconjugates as Promising Plasmepsin Inhibitors
Molecule | Binding energy (K cal/ mol) | Number of H-bonds | Amino acid | |
|---|---|---|---|---|
3a | −3.6 | −3.5 | 2 | GLY216, SER215 |
3b | −5.2 | −5.2 | 2 | GLY216, GLY38 |
3c | −7.1 | −7 | 1 | VAL78 |
3d | −4.9 | −5 | 5 | THR217, GLY216, VAL78 |
3f | −5.3 | −5.3 | 2 | GLY216, SER79 |
3g | −7.4 | −7.5 | 2 | GLY216 |
3h | −6.5 | −6.5 | 1 | SER79 |
3i | −5.5 | −5.6 | 2 | SER79, ASP34 |
3j | −3.9 | −3.9 | 3 | GLY216, SER79, GLY36 |
