Table 3 Average binding energies of the ligand–protein interactions calculated using the g_mmpbsa tool by extracting 500 snapshots from the MD simulation trajectories.
Compound | Binding energy | ||||
|---|---|---|---|---|---|
Binding energy (kJ/mol) | SASA energy (kJ/mol) | Polar solvation energy (kJ/mol) | Electrostatic energy (kJ/mol) | van der Waals energy (kJ/mol) | |
CID:1 | − 68.788 ± 35.876 | − 15.580 ± 0.973 | 83.490 ± 36.496 | − 9.369 ± 7.338 | − 127.330 ± 8.552 |
CID:2 | − 71.579 ± 27.997 | − 15.799 ± 1.109 | 179.500 ± 26.762 | − 62.060 ± 10.516 | − 173.220 ± 12.079 |
CID:3 | − 74.926 ± 15.849 | − 15.799 ± 1.109 | 174.336 ± 12.529 | − 60.002 ± 9.974 | − 173.460 ± 11.956 |
CID:4 | − 75.448 ± 12.148 | − 15.074 ± 1.034 | 84.417 ± 14.235 | − 20.594 ± 5.837 | − 124.197 ± 9.626 |
CID:5 | − 60.865 ± 38.282 | − 18.880 ± 1.518 | 186.375 ± 37.195 | − 54.743 ± 12.287 | − 173.616 ± 16.981 |
Control | − 34.495 ± 26.438 | − 15.799 ± 1.109 | 47.016 ± 31.186 | − 14.287 ± 12.453 | − 51.425 ± 16.130 |
