Table 2.
Hydrogen bond occupancy during 15–20 ns MD simulation
| Complexes | Donor | Acceptor | Occupancy (%) |
|---|---|---|---|
| N12–Rha & Hesperidin | Hesperidin O15 | Arg248 NH2 | 12.0 |
| Hesperidin O2 | Tyr293 OH | 24.2 | |
| Hesperidin O4 | Trp359 NE2 | 41.3 | |
| Hesperidin O13 | Pro537 O | 56.9 | |
| N12–Rha & Naringin | Naringin O13 | Arg248 O | 15.7 |
| Naringin O13 | Asp249 O | 11.8 | |
| Naringin O6 | Trp359 NE1 | 47.8 | |
| Naringin O12 | Pro537 O | 31.4 | |
| N12–Rha & Myricetrin | Myricetrin O7 | Arg248 NH2 | 10.1 |
| Myricetrin O7 | Asp249 O | 8.5 | |
| Myricetrin O8 | Pro537 O | 43.4 | |
| Myricetrin O5 | Arg538 NH2 | 11.6 |