Table 3.
Hydrogen bond occupancy for the residue paris of each ligand-bound system during the production phase MD simulations.
| Complex | Acceptor | Donor | %Occupied | Average distanceA–D/Å |
|---|---|---|---|---|
| Hesperidin | Val186@O | HED@O | 27.10 | 2.95 |
| (HED) |
HED@O | Thr25@N | 26.33 | 3.36 |
| HED@O |
Glu166@N |
21.30 |
3.15 |
|
| Sesamin | SEM@O | Thr26@N | 50.32 | 3.19 |
| (SEM) |
SEM@O |
Asn142@N |
2.76 |
3.16 |
| Lopinavir | LOP@O | Gly143@N | 45.41 | 3.09 |
| (LOP) |
LOP@O |
Asn142@N |
5.42 |
3.13 |
| Remdesivir | REM@O | Thr26@N | 51.65 | 3.13 |
| (REM) | Asp187@O | REM@N | 13.60 | 3.26 |
Average distanceA–D = average distance between acceptor and donor of heavy atoms.