Table 5 Re-docking validation of fragment docking using AutoDock Vina.
From: Click Inspired Synthesis of Novel Cinchonidine Glycoconjugates as Promising Plasmepsin Inhibitors
Molecular fragment | Binding energy (K cal/ mol) | Number of H-bonds | Amino acid | |
|---|---|---|---|---|
Docking | Re-docking | |||
Cm | −5.4 | −5.4 | 1 | VAL78 |
3a | −6.6 | −6.5 | 1 | GLY216 |
3b | −5.9 | −5.9 | 1 | GLY216 |
3c | −5.5 | −5.6 | 1 | SER79 |
3d | −5.1 | −5.2 | 2 | GLY216, VAL78 |
3f | −6.3 | −6.3 | 2 | SER79, THR217 |
3g | −5.8 | −5.8 | 1 | SER79 |
3h | −5.5 | −5.5 | 1 | VAL78 |
3i | −4.8 | −4.9 | 1 | SER79 |
3j | −5.9 | −5.9 | 1 | GLY216 |
