2.10. Molecular docking simulation

The molecular interactions studies were carried out on Dell computer system, with processor properties of Intel ® Core i5-6100U CPU Dual@2.30GHz, 12 GB (RAM) between the ligands and two neurotransmitter transporters (targets); the Crystal structure of LEUTAA, a bacterial homolog of Na+/Cl--dependent neurotransmitter transporters and X-ray structure of dopamine transporter elucidates antidepressant mechanism as to elucidate which of the NET inhibitors will have the best binding affinity against any of these two receptors, because the current structural findings of human monoamine neurotransmitters transporters (MATs) is based on X-ray crystal structures of bacterial and invertebrate homologs [18].

All the compounds were optimized using Spartan software initially saved as SDF files and were appropriately later saved as Protein Data Bank (PDB) files. Subsequently, Crystal structure of LEUTAA, a bacterial homolog of Na+/Cl--dependent neurotransmitter transporters and X-ray structure of dopamine transporter elucidates antidepressant mechanism (targets) were downloaded from Protein Data Bank website with PDB codes 2A65 and 4M48 respectively. Fig. 1 below displays the Prepared structure of the receptors.

Prepared structures of the targets.

The docking of the prepared ligands with the receptors 2A65 and 4M48 were conducted using the AutoDock Vina version 4.0 of Pyrex software. Hence, Discovery Studio software was used in visualizing the molecular interactions of the stable complex.