Table 2.
In silico screening analysis between libraries of one million compounds interacted with antigenic site II region and their intermolecular docking values presented with interaction energy, H bond energy, docking score, number of H bond interaction, and the interacting residues
| S. No. | Compound | PubChem ID | Interaction energy (Kcal/mol) | Number of H bonds | Residue interactions | Docking score (Kcal/mol) |
|---|---|---|---|---|---|---|
| 1.1. | H | 865999 | − 8.49 | 6 | LEU258(1), ILE261(2), LYS271(1), LYS272(1), MET274(1) | − 9.67 |
| 2.2. | I | 17505357 | − 8.12 | 6 | SER259(2), ILE266(2), THR267(2) | − 8.11 |
| 3.3. | J | 24802036 | − 7.99 | 6 | LEU258(3), LYS271(2), LYS272(1) | − 8.03 |
| 4.4. | K | 24285058 | − 7.77 | 6 | LEU258(1), ILE261(2), ASN262(1), LYS272(2) | − 7.93 |
| Control mAbs | ||||||
| 5.5. | Palivizumab | 46506637 | − 0.53 | 12 | SER255 (1), GLU256(1), LEU258(1), SER259(1), LYS261(1), ASN262(1), ILE266(1), THR267(1), ASN268(1), ASP269(1), LYS271(1), LYS272(1) | − 1.56 |