Table 3.
Composition of the GBPM models designed.
| GBPM feature |
6LZG |
6M0J |
6VW1-A |
6VW1-B |
Host/Guest | ||||
|---|---|---|---|---|---|---|---|---|---|
| # | AIE | # | AIE | # | AIE | # | AIE | ||
| Hydrophobic | 4 | –2.07 | 4 | –1.82 | 5 | –2.05 | 3 | –2.12 | Spike/ACE2 |
| HBD | 18 | –6.48 | 15 | –6.47 | 17 | –6.22 | 19 | –6.31 | |
| HBA | 4 | –6.61 | 13 | –5.25 | 12 | –5.47 | 14 | –5.48 | |
| Hydrophobic | 1 | –1.49 | 3 | –1.16 | 2 | –1.49 | 1 | –1.76 | ACE2/Spike |
| HBD | 18 | –6.26 | 18 | –6.32 | 24 | –5.63 | 28 | –5.94 | |
| HBA | 7 | –4.84 | 10 | –4.53 | 9 | –4.98 | 12 | –4.60 | |
HBD = Hydrogen Bond Donor; HBA = Hysdrogen Bond Acceptor; # = number of features; AIE = Average Interaction Energy (in kcal/mol).