Table 5. Results of molecular docking of compounds of the test set to papain-like protease (PLP) using the VirtualScreening function of the D3Docking module.
|
Compound name |
Target protein name |
The value of the docking scoring |
Identified pocket of ligand-target protein binding |
|
GRL0617 |
PLP/PLpro-Monomer |
-10.49 |
Pocket1 |
|
C25H22FN4O4 |
PLP/PLpro-Monomer |
-8.44 |
Pocket4 |
|
Remdesivir |
PLP/PLpro-Monomer |
-8.06 |
Pocket2 |
|
CHEMBL1388469 |
PLP/PLpro-Monomer |
-8.05 |
Pocket1 |
|
CHEMBL1809259 |
PLP/PLpro-Monomer |
-7.92 |
Pocket1 |
|
GC-376 |
PLP/PLpro-Monomer |
-7.9 |
Pocket4 |
|
GS-441524 |
PLP/PLpro-Monomer |
-7.89 |
Pocket4 |
|
Tideglusib |
PLP/PLpro-Monomer |
-7.87 |
Pocket4 |
|
CHEMBL1809250 |
PLP/PLpro-Monomer |
-7.79 |
Pocket1 |
|
CHEMBL1809251 |
PLP/PLpro-Monomer |
-7.33 |
Pocket1 |
|
Beta-D-N4-Hydroxycytidine |
PLP/PLpro-Monomer |
-7.3 |
Pocket4 |
|
6-thioguanine |
PLP/PLpro-Monomer |
-6.06 |
Pocket4 |