Table 3 Molecular Docking results between the potent compounds and PDB: 6F86.
No | Binding energy | RMSD | Ligands and amino acids interaction | Bond type | Distances (A°) |
|---|---|---|---|---|---|
18 | -6.5988 | 1.8016 | O 2 of the ketonic group with Ser121 Naphthalene- ring with Asp49 | H-acceptor pi-H | 3.46 3.80 |
19 | -6.6951 | 1.7715 | S 31 of the thiophene-ring with Lys21 O 10 of the ketonic group with Thr175 Thiazole-ring with Lys21 Aniline-ring with Lys21 Thiazole-ring with Pro23 Aniline-ring with Glu174 | H-donor H-acceptor pi-H pi-H pi-H pi-H | 3.68 3.06 4.36 4.03 4.32 3.63 |
23 | -5.2126 | 1.1328 | S 5 of the thiophene-ring with Val97 N 30 of the nitrile-group with Ser121 The thiophene- ring with Ile94 | H-donor H-acceptor pi-H | 3.76 3.41 4.40 |
Chloramphenicol | -5.3271 | 1.9257 | O 20 of the hydroxyl group with Asn46 | H-donor | 2.73 |
Cephalothin | -6.4089 | 1.6526 | S 8 of the thiazine-ring with Thr165 N 14 of the amid-group with Gly77 | H-donor H-donor | 3.97 3.42 |