Table 3.
The docking results (binding energy) of all ligands and the controls along their respective number of hydrogen bonds as well as interacting amino acids.
| Names of ligands | SP Docking Score (Binding Energy) (Kcal/mol) | Interacting residues of the target | Types of bonds | Distance (Å) | Energies (kcal-mol) |
|---|---|---|---|---|---|
| Chloroquine | −6.4530 | OE1-GLU402 OE1-GLU406 | H-donorIonic | 3.422.86 | -1.0-5.5 |
| Isothymol | −5.7853 | 6-ring-THR445 | Pi-H | 4.06 | -0.6 |
| beta-D-Mannose (Co-cristallisation ligand) | −5.4107 | O3-OE2 GLU 406 O4-OE2 GLU 406 O5-OE1 GLN 442 O5-NE2 GLN 442 O6-NZ LYS 441 | H-donorH-donorH-donorH-acceptorH-acceptor | 2.992.942.903.083.15 | -2.5 − 1.0 − 1.20.3-2.7 |
| Captopril | −5.2248 | NZ-LYS 441 | Ionic | 3.12 | -1.0 |
| Thymol | −4.7450 | O1-OE1 GLU 406 6-ring- CG2 THR445 | H-donorPi-H | 3.174.33 | -3.0-0.9 |
| limonene | −4.4067 | / | / | / | / |
| p-cymene | −4.3630 | / | / | / | / |
| γ-terpinene | −4.2320 | / | / | / | / |