Table 2.
van der Waals, electrostatic, polar solvation, SASA, and binding energies of the selected ligands and native ligand (N3) into the binding pocket of Mpro (PDB ID: 6LU7).
| System | Energy (KJ/mol) ± SD |
|||||
|---|---|---|---|---|---|---|
| VdW | Elec | Polar solvation | SASA | Binding | ||
| Ligand A | −277.826 ± 32.473 | −4.478 ± 4.322 | 125.767 ± 34.384 | −28.070 ± 2.439 | −184.607 ± 27.904 | |
| Ligand B | −228.892 ± 20.955 | −11.573 ± 4.478 | 120.074 ± 43.335 | −23.942 ± 1.634 | −144.333 ± 43.092 | |
| Ligand C | −220.831 ± 25.535 | −8.841 ± 4.901 | 124.249 ± 23.515 | −22.764 ± 1.900 | −128.187 ± 14.640 | |
| Ligand D | −253.485 ± 13.226 | 5.447 ± 3.464 | 111.672 ± 12.354 | −24.114 ± 1.124 | −160.480 ± 14.472 | |
| N3 | −139.761 ± 18.610 | −741.750 ± 100.39 | 172.546 ± 110.099 | −18.484 ± 2.598 | −727.450 ± 55.857 | |
| Remdesivir | −241.243 ± 10.678 | −9.912 ± 4.345 | 104.723 ± 6.924 | −21.736 ± 1.173 | −168.168 ± 11.980 | |