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. 2021 May 3;5(2):295–305. doi: 10.1007/s42247-021-00213-6

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