3.11. Docking analysis
Molecular docking analysis of Chloroquine ligand was carried out with
five structures of COVID-19 protein (PDB ID: 6M03, 5R7Y, 6W63, 5R81 and
5R84) performed using the iGEMDOCK program. The 3D structure of
proteins-ligand complexes were constructed using Discovery Studio
software. The goal of docking calculation is to predict the best binding
orientation attraction and their protein targets while determining the
activity of drug molecules. Fig. 13 illustrates the surfaces
around ligand and 2D diagrams of Chloroquine molecule with the
collection of COVID-19 proteins. The different energy contributions
resulting from docking calculation are grouped in Table 8 . This
table is ordered based on the total energy value which represents the
sum of VDW, H-bonding and electronic interactions. With docking
calculations, we have determined 10 poses. Here we present only the best
pose which corresponds to minimal energies.