Table 1.
Docking results with SARS-CoV-2 receptors.
| Sr. no | Receptor with PDB IDs | Ligand | Docking score (kcal/mol) | No of H-bonds | Amino acid residues forming H-bond with their length in Å |
|---|---|---|---|---|---|
| 1 | 3CLpro (6LU7) | EGCG | −8.3 | 3 | GLU166 (3.86, 3.33), TYR54 (6.79) |
| TF3 | −8.4 | 8 | THR25 (3.32, 3.28), PHE140 (5.91, 4.47), GLU166 (5.03), THR26 (4.44), THR24 (4.33) | ||
| 2 | Spike RBD (6XE1) | EGCG | −9.7 | 5 | TYR91 (4.76), ARG408 (4.49), GLN96 (4.87), SER35 (5.19), TRP47 (5.26) |
| TF3 | −11.6 | 8 | TYR91 (4.65), ASP95 (3.84), ASP97 (6.45, 5.05), THR415 (4.71), GLN414 (4.22), ASP61 (2.93), SER94 (4.22) | ||
| 3 | PLpro (6W9C) | EGCG | −8.9 | 4 | LEU162 (3.27), B:GLN269 (3.03), ASN109 (5.24), GLY160 (4.15) |
| TF3 | −11.3 | 8 | A:GLN269 (2.37), B:GLN269 (293), ASN109 (5.07), LEU162 (3.32), THR158 (4.52), GLU161 (4.91), VAL159 (4.45, 5.11) | ||
| 4 | RdRp (6M71) | EGCG | −5.7 | 3 | GLU610 (5.32), VAL609 (5.25), SER607 (5.44) |
| TF3 | −6.0 | 4 | SER607 (4.40), LYS603 (3.43), VAL609 (4.90, 4.75) | ||
| Remdesivir | −5.0 | 2 | LYS603(4.36), GLU610 (4.74) | ||
| Favipiravir | −4.8 | 3 | ARG750 (3.86, 4.63), ASP608 (4.39) | ||
| 5 | ACE2 receptor with spike RBD (6M0J) | EGCG | −8.5 | 2 | LYS441 (5.36), ILE291 (4.17) |
| TF3 | −8.0 | 1 | THR434 (4.09) |