Table 2. Protein–Ligand Interactions of all Compoundsa.
| interaction details | |||||||
|---|---|---|---|---|---|---|---|
| compounds | ligand atoms | receptor atom | interaction | distance | energy Kcal/mol | residue | docking score |
| 1 | S 13 | O | H-donor | 3.09 | 1.6 | GLY 280(C) | –7.55 |
| C 7 | SD | H-donor | 3.67 | –1.5 | MET 367(C) | ||
| 2 | 6-ring | CB | pi-H | 3.72 | –0.6 | ASP 363(C) | –8.36 |
| N 12 | SD | H-donor | 3.21 | –2.5 | MET 367(C) | ||
| C 11 | O | H-donor | 3.16 | –1.4 | ALA 279(C) | ||
| N 8 | SD | H-donor | 3.15 | –6.9 | MET 367(C) | ||
| C 7 | OD2 | H-donor | 3.28 | –1.3 | ASP 363(C) | ||
| 3 | N 12 | O | H-donor | 2.72 | –0.9 | ALA 279(C) | –6.38 |
| C 7 | SD | H-donor | 3.30 | –0.7 | MET 367(C) | ||
| 4 | S 13 | O | H-donor | 3.84 | –1.8 | ALA 279(C) | –8.19 |
| N 8 | OD2 | H-donor | 2.96 | –7.0 | ASP 363(C) | ||
| 5 | 6-ring | CB | pi-H | 4.54 | –0.5 | ASP 363(C) | –6.84 |
| S 13 | CA | H-acceptor | 3.63 | –0.8 | GLY 280(C) | ||
| 6 | F 21 | N | H-acceptor | 2.98 | –0.5 | ALA 366(C) | –6.26 |
| C 7 | SD | H-donor | 3.15 | –0.5 | MET 367(C) | ||
| 7 | S 13 | SD | H-acceptor | 3.35 | –0.9 | GLY 280(C) | –6.51 |
| N 2 | OD2 | H-donor | 2.0 | –6.5 | ASP 363(C) | ||
| 6-ring | NE2 | Pi-H | 3.65 | –0.5 | ASP 363(C) | ||
| 8 | F 21 | N | H-acceptor | 2.83 | –0.7 | ALA 366(C) | –6.63 |
| 9 | 6-ring | CB | pi-H | 3.83 | –0.5 | ASP 363(C) | –6.74 |
| S 13 | CG2 | H-acceptor | 4.47 | –0.5 | GLY 280 (C) | ||
| S 13 | CA | H-acceptor | 3.17 | –0.9 | THR 301(C) | ||
| C 9 | SD | H-donor | 3.45 | –0.6 | MET 367(C) | ||
| 10 | S 13 | CA | H-acceptor | 4.08 | –0.8 | HIS 315(C) | –5.21 |
| C 19 | OG1 | H-donor | 2.67 | –0.5 | THR 301(C) | ||
| N 12 | NE2 | H-donor | 3.08 | –1.6 | HIS 315(C) | ||
| 11 | 6-ring | 5-ring | pi-Pi | 3.28 | –0.0 | HIS 323(C) | –7.04 |
| N 12 | O | H-donor | 2.89 | –3.3 | ALA 279(C) | ||
| 12 | 6-ring | CB | pi-H | 3.82 | –0.8 | ASP 363(C) | –6.77 |
| N 12 | SD | H-donor | 3.39 | –1.3 | MET 367(C) | ||
| C 7 | SD | H-donor | 3.36 | –0.6 | MET 367(C) | ||
| 13 | 6-ring | CB | pi-H | 3.77 | –0.5 | ASP 363(C) | –6.08 |
| 6-ring | NH2 | pi-cation | 3.69 | –0.5 | ARG 339(C) | ||
| 14 | 6-ring | CB | pi-H | 3.97 | –0.5 | ASP 363(C) | –6.38 |
| CL 20 | O | H-donor | 3.55 | –1.1 | LYS 169(C) | ||
| 15 | 6-ring | CB | pi-H | 4.39 | –0.6 | ASP 363(C) | –6.39 |
| 16 | 6-ring | 5-ring | pi-pi | 3.28 | –0.0 | HIS 323(C) | –7.31 |
| 17 | S 13 | CA | H-acceptor | 3.17 | –1.0 | GLY 280(C) | –6.59 |
| N 8 | SD | H-donor | 4.00 | –0.5 | MET 367(C) | ||
| 18 | 6-ring | CB | pi-H | 3.78 | –0.8 | ASP 363(C) | –7.01 |
| C 9 | SD | H-donor | 3.48 | –0.6 | MET 367(C) | ||
| 19 | N 12 | SD | H-donor | 4.23 | –0.6 | MET 367(C) | –6.70 |
| C 9 | SD | H-donor | 3.61 | –0.6 | MET 367(C) | ||
| 20 | 6-ring | CB | pi-H | 3.53 | –0.5 | ASP 363(C) | –6.65 |
| O 21 | N | H-acceptor | 2.62 | –2.0 | ALA 366(C) | ||
| 21 | 6-ring | 5-ring | Pi-pi | 3.49 | –0.0 | HIS 323(C) | –7.22 |
| O 22 | N | H-acceptor | 2.81 | –1.9 | ALA 366(C) | ||
| 22 | 6-ring | CB | pi-H | 3.58 | –0.6 | ASP 363(C) | –7.88 |
| S 13 | CA | H-acceptor | 4.47 | –1.0 | GLY 280(C) | ||
a
H-donor (hydrogen bond donor), H-acceptor (hydrogen bond acceptor), pi-cation, pi-electron, and cation interaction