Table 3.
Scores obtained for the SBVS of the new inhibitors in hCOX-1 crystal structure (PDB ID: 6Y3C) performed with the FLAP software.
| Ligand | Distance a | H b | N1 c | DRY d | O e | Glob-Sum f |
|---|---|---|---|---|---|---|
| 3a | 6.827 | 0.883 | 0.171 | 1.979 | 0.340 | 2.843 |
| 3b | 6.051 | 0.876 | 0.258 | 2.331 | 0.362 | 3.108 |
| 3c | 6.678 | 0.834 | 0.186 | 2.237 | 0.328 | 3.073 |
| 6a | 7.005 | 0.800 | 0.180 | 2.007 | 0.439 | 2.917 |
| 6b | 6.096 | 0.854 | 0.222 | 2.107 | 0.395 | 2.875 |
| 9 | 7.145 | 0.766 | 0.175 | 2.164 | 0.340 | 2.935 |
| 13a | 6.229 | 0.900 | 0.202 | 1.904 | 0.528 | 2.972 |
| 13b | 7.371 | 0.850 | 0.181 | 1.897 | 0.385 | 2.702 |
| 13c | 7.503 | 0.848 | 0.123 | 1.827 | 0.356 | 2.671 |
| 17a | 6.670 | 0.870 | 0.168 | 2.132 | 0.366 | 2.911 |
| 17b | 6.648 | 0.866 | 0.181 | 2.123 | 0.384 | 2.903 |
| 23 | 7.959 | 0.615 | 0.153 | 2.460 | 0.356 | 3.042 |
| RR11 | 6.098 | 0.873 | 0.201 | 2.455 | 0.301 | 3.262 |
a Distance score represents the overall similarity between the ligand and the template structures; b H (hydrogen) probe describes the shape of the interaction; c N1 (amide NH) probe describes the hydrogen bond donor character of interaction; d DRY (hydrophobic) probe describes the hydrophobic character of interaction; e O (carbonyl oxygen) probe describes the hydrogen bond acceptor character of interaction; f global sum is calculated by summing all the scores of the individual probes together.