Table 5 Top 3 potential targets and top 3 lead compounds based on docking results. Lead three compounds Torin-2, Rapamycin, and Radotinib were selected by investigating the binding affinity score. The 3D structure of hub protein with candidate drugs is shown in 4th column. The 2D Schematic diagram of hub protein with candidate drugs interaction is given 5th column and neighbor residues (within 4 Å of the drug) are shown. Key interactions amino acids and their binding with potential targets were shown in the last column.
Potential targets | Structure of lead compounds | Binding affinity # (kCal/mol) | The 3d view of complex | Ligand interactions | Interacting amino acids | |||
|---|---|---|---|---|---|---|---|---|
| Hydrogen bond | Hydrophobic interactions | Halogen/salt bridge | π-Stacking | ||||
TLR2 |
| − 9.8 |
|
| SER696, HIS721 | GLU694, PHE722, ARG723, LEU724 | – | PHE722 |
TLR2 |
| − 9.7 |
|
| Lys754 | Phe701, Trp712, Asp726, Glu727, Ala732, Leu734, Lys751, Ile755, Thr758, Thr760 | – | – |
USP53 |
| − 9.5 |
|
| ARG199, ASP219, ARG236 | TYR183, PHE208, THR218 | ILE234 | PHE208 |
