Table 2.
Interaction of G-CK with amino acid residues of TMPRSS2 (7MEQ).
| Protein | Compound | Binding Energy (kcal/mol) | H-Bond Interactions | Other Interactions | No. of H-Bond |
|---|---|---|---|---|---|
| TMPRSS2 | G-CK | −7.7 | ASN247, LEU248, SER261, SER448 | ASN249 | 4 |
| Dexamethasone | −6.9 | VAL298, ASN303, SER339 | – | 3 | |
| Indinavir | −7.1 | THR407 | LEU373, GLU406, PRO422, ILE425, VAL479, MET478 | 1 | |
| Remdesivir | −7.1 | SER436, GLY439, SER441, GLY464 | THR341, LYS342, LEU419, CYS437, GLN438, TRP461, SER463, CYS465 | 4 | |
| Camostat | −7.2 | ASN249, GLU260, SER261, TRP267, TRP453 | GLY245, LEU263, ALA266, TRP380, SER448 | 5 | |
| Chloroquine | −5.8 | LEU373 | ILE405, THR407, ILE425, ILE456, MET478 | 1 | |
| Nafamostat | −7.8 | ASN247, SER448, ASN451, GLU260, SER261 | LEU263, ALA266, TRP267, TRP380, TRP453 | 5 |