Table 2. Docking Results, Cross-Interaction Capability (CIc), and Protein–Ligand Contacts for Tested Compounds Obtained by LigPlota.
| top-ranked
affinity kcal mol–1 (nr. of poses) |
residues
(no. interactions) |
||||||
|---|---|---|---|---|---|---|---|
| H-site | R-site | M-site | CIc | Aro | Hyd | Pol | |
| 1 | –8.8 (4) | –8.6 (5) | M | 5 (23) | 2 (2) | 4 (8) | |
| 2 | –8.7 (4) | –9.2 (5) | W | 4 (10) | 5 (9) | 4 (3)* | |
| 3 | –8.5 (4) | –9.5 (5) | W | 6 (24) | 2 (4) | 5 (10) | |
| 4 | –10.5 (2) | –11.6 (3) | –10.4 (4) | S | 5 (13) | 5 (13) | 3 (4)* |
| 4a | –9.2 (1) | –10.2 (4) | –10.3 (4) | S | 5 (14) | 4 (9) | 2 (8)** |
| 4b | –9.3 (3) | –9.2 (6) | M | 5 (11) | 4 (5) | 4 (11)** | |
| 5 | –9.3 (4) | –9.9 (5) | S | 5(17) | 4(9) | 5(13)+ | |
| 5a | –9.2 (1) | –10.4 (2) | –10.7 (6) | S | 5(15) | 5(7) | 3(3)* |
a
Binding energies refer to the top-ranked pose at each of the considered drug-binding sites. Hydrogen bonds with Ser697 and Ser943 (∗), with Ser693 (∗∗), or Thr297 (+) were observed. From a previous study,23 docking binding energies for Rhodamine-123 were −9.2 kcal mol–1 at both M- and R-sites. Regarding CIc: W, weak; M, moderate; S, strong (more information on CIc in the Supporting Information).