Table 3.
Protein-ligand binding energy and interactions generated from docking with AutoDock Vina.
| Ligands | Binding energy (kcal/mol) | Residues involved in protein-ligand interactions |
|
|---|---|---|---|
| Hydrogen bonds (bond distance in Å) | Hydrophobic interactions (bond distance in Å) | ||
| ZINC64606047 (Ligand1) | –9.30 | Ser441(3.52), His296(2.87) | Trp461(3.59), Gly462(3.93), Gln438(3.77), Val280(3.23) |
| ZINC05296775 (Ligand2) | –9.20 | His296(3.40), Gly439(2.78), Ser441(2.75) | Val280(3.79), Val280(3.22), Leu302(3.56), Leu302(3.20), Pro301(3.54), Glu299(2.87), Cys437(3.64) |
| Nafamostat | –8.20 | Gly464(2.90), Asp435(2.87), Trp461(3.19), His296(3.31), Val280(3.21), His279(2.93) | Thr459(3.90) |
| Camostat | –7.20 | Ser441(2.38), Gln438(2.31), Ser436(2.89), His296(3.26) | Gln438(3.78) |
| Baricitinib | –6.90 | Ser460(3.36), Ser441(2.98), Gly464(3.11), Gln438(3.29) | Val280(3.91) |
| Ruxolitinib | –6.70 | Ser441(3.06), Ser460(3.33), Gly464(3.05) | Gly462(3.85), His296(3.50), Trp461(4.06), Gln438(3.74) |
| Pefabloc | –5.60 | His296(3.10), Gly439(3.37), Ser436(3.04), Ser436(3.02), Asp435(3.11) | Gln438(3.71) |
| Phenylmethyl sulfonylfluoride | –5.00 | His296(2.92), Gly439(3.34), Ser441(3.41) | Thr459(3.48) |