Table 1.
Docking score and interactions for peptide-protein and protein–protein complexes of peptides, RBD and ACE2
| Complex | Code | Docking Score (kcal mol−1) | RMSD (Å) | Number of interacting residues | Interface area (Å2) | Bonds | |||
|---|---|---|---|---|---|---|---|---|---|
| aNHB | bNSB | cNDS | |||||||
| Peptide-protein docking | |||||||||
| Peptide | RBD/ACE2 | ||||||||
| AVP0671-RBD_1 | D1 | − 297.98 | – | 24 | 31 | 958.3 | 8 | 1 | 0 |
| AVP1244-ACE2_6 | D2 | − 267.85 | – | 17 | 28 | 815.0 | 4 | 4 | 0 |
| Protein–protein docking | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| RBD | ACE2 | ||||||||
| RBD-ACE2 | D3 | − 349.50 | 00.34 | 27 | 30 | 960.3 | 19 | 3 | 0 |
| AVP0671-RBD_1:ACE2 | T1 | − 242.70 | 168.91 | 35 | 30 | 957.2 | 10 | 10 | 0 |
| AVP1244-ACE2_6:RBD | T2 | − 292.75 | 69.17 | 35 | 33 | 1114.8 | 14 | 0 | 0 |
aNumber of hydrogen bond
bNumber of salt bridge
cNumber of disulfide bond