Table 4.
The docking scores, lipophilic contribution, clash penalties of the studied compounds on COX -1 with Leadit 2.1.2 software
| Compd. | Docking Score kcal/mol | Lipo Score | Clash Penalty |
Interacted moiety
& Involved Residues |
|---|---|---|---|---|
| 5c | -13.10 | -14.01 | 8.35 | The 2-arylamino-NH with Met 522 |
| 5g | -15.00 | -14.16 | 9.6 | The ‘’S’’ atom of thiophene with –NH of Arg 120 |
| 5h | -13.87 | -15.97 | 8.84 | The ‘’S’’ atom of thiophene with –NH of Arg 120 The 2-arylamino -NH with oxygen atom of Ser 530 |
| 5i | -8.98 | -14.63 | 12.17 | The ‘’S’’ atom of thiophene with –NH of Arg 120 The C=N of thiazole ring with –NH of Arg 120 |
| 5j | -11.95 | -14.21 | 9.01 | The 2-arylamino -NH with Met 522 |
| Indomethacin | -22.39 | -13.23 | 7.22 | COO interacts with both –NH and NH2 Arg 120 |