Table 4 Binding free energies and energy components predicted by MM/GBSA (kcal/mol)
System name | CXCL8/Isorhamnetin | CXCL8/Kaempferol | CXCL8/Licochalcone_A |
|---|---|---|---|
ΔEvdw | -21.06 ±2.10 | -19.95 ±1.58 | -23.53±2.29 |
ΔEelec | -11.99 ±1.14 | -10.70 ±1.66 | -2.77 ±2.08 |
ΔGGB | 20.56±1.91 | 19.15±2.53 | 12.68±1.61 |
ΔGSA | -3.33±0.23 | -2.98±0.44 | -3.30±0.31 |
ΔGbind | -15.83±2.62 | -14.49±2.62 | -16.93±2.84 |