Table 3 Interaction energy of the N12-Rha with hesperidin, naringin and myricetrin based on MM-PBSA analysis, respectively
The interaction energy (kJ/mol) | Complexes | ||
|---|---|---|---|
N12–Rha & hesperidin | N12–Rha & naringin | N12–Rha & myricetrin | |
Van der Waal energy | − 118.712 ± 1.244 | − 93.232 ± 1.521 | − 86.340 ± 1.332 |
Electrostatic energy | − 33.498 ± 0.431 | − 23.811 ± 0.220 | − 73.750 ± 0.402 |
Polar solvation energy | 118.870 ± 1.906 | 86.788 ± 1.737 | 140.665 ± 1.834 |
Non–Polar solvation energy | − 18.182 ± 0.371 | − 17.071 ± 0.557 | − 17.644 ± 0.331 |
Total energy (MM–PBSA) | − 51.522 ± 0.526 | − 47.326 ± 0.637 | − 37.068 ± 0.855 |