Table 3.
MMGBSA analysis of three compounds in complex with protein (a) compound 1, (b) compound 3, (c) compound 4 and the (d) control.
| Energy components/complexes | Compound 1 | Compound 3 | Compound 4 | Control |
|---|---|---|---|---|
| Van der Waal energy (ΔVDWAALS) | − 37.79 ± 2.14 | − 41.54 ± 2.39 | − 42.90 ± 3.19 | − 38.93 ± 3.20 |
| Electrostatic energy(ΔEEL) | − 6.24 ± 2.78 | − 6.98 ± 1.95 | − 14.18 ± 3.28 | − 53.06 ± 20.73 |
| Polar solvation energy (ΔEGB) | 16.85 ± 2.39 | 18.02 ± 2.23 | 25.34 ± 3.05 | 56.15 ± 20.31 |
| Non-polar solvation energy (ΔESURF) | − 21.27 ± 1.15 | − 22.44 ± 1.55 | − 21.56 ± 2.04 | − 10.12 ± 0.82 |
| Net gas phase energy (ΔGGAS) | − 44.03 ± 4.93 | − 48.53 ± 4.35 | − 57.08 ± 6.47 | 14.12 ± 23.94 |
| Net solvation energy (ΔGSOLV) | − 4.42 ± 3.55 | − 4.42 ± 3.79 | 3.78 ± 5.09 | 66.27 ± 21.14 |
| ΔGtotal | − 48.46 ± 8.48 | − 52.95 ± 8.14 | − 53.30 ± 11.57 | − 52.14 ± 45.08 |