Table 2.
Binding affinity measurements for the complexes of N1 protein–fluorinated SIA ligands
| Complex |
Docking energy (kcal/mol) |
Inhibitory constant (μM) |
NAMD (kcal/mol) |
MMPBSA (kcal/mol) |
Total energy (kcal/mol) |
No. of hydrogen bonds | |||
|---|---|---|---|---|---|---|---|---|---|
| BM1 | BM2 | BM1 | BM2 | BM1 | BM2 | ||||
| N1–SIA_F2 | –6.80 | 32.38 | –166 | –98 | –8.22 | –1.86 | –3808 | 10D, 4WMH | 5D, 2WMH |
| N1–SIA_F4 | –5.99 | 40.64 | –100 | –56 | –2.10 | 3.88 | –3643 | 5D, 9WMH | 5D, 2WMH |
| N1–SIA_F7 | –6.10 | 37.87 | –153 | –81 | –7.23 | –1.03 | –3798 | 8D, 8WMH | 5D, 4WMH |
| N1–SIA_F8 | –5.91 | 46.86 | –124 | – | –3.45 | – | –3674 | 6D, 4WMH | – |
| N1–SIA_F9 | –6.84 | 29.08 | –129 | – | –3.66 | – | –3694 | 8D, 5WMH | – |
Where D direct hydrogen bond, WMH water-mediated hydrogen bond