Fig. 4

Molecular docking studies for Ng-LdcA. The left-hand exploded diagram shows the binding site at the surface of modelled protein for Ng-LdcA. On the right-hand side are images of compounds Ng-LdcA-16, -37 and -69 docked in the binding cavity. All the docked ligands exhibited good docking scores and retained all the conserved residues in the protein–ligand binding interaction