Table 3.
Binding energies of flavonoids docked against Mpro.
| Name | Dock Score | ∆G Bind | H-Bond | Residues (Å) | Other Bond (Å) |
|---|---|---|---|---|---|
| Standard | −16.5 | −80.88 | 6 | CYS145 (2.13), LEU141 (2.76), PHE140 (2.02), GLU166 (1.68,1.83, 2.05) | Salt bridges (2) |
| Quercetin 3-O-Neohesperidoside | −16.8 | −87.60 | 5 | GLY143 (2.76), CYS145 (2.11), GLN189 (2.11), THR190 (1.76), HIS41 (2.30) | π-π stacking HIS41 (1.49) |
| Myricetin 3-Rutinoside | −12.9 | −87.50 | 7 | CYS145 (2.08), ASN142 (1.75), GLU166 (1.98), THR190 (2.21), ARG188 (1.97), HIS164 (1.90,1.98) | |
| Quercetin 3-Rhamnoside | −10.3 | −80.17 | 4 | LEU141 (1.49), THR190 (1.78), GLU166 (2.01), HIS164 (1.81) | |
| Rutin | −10.0 | −58.95 | 6 | THR190 (1.83), HIS41 (2.08), GLY143 (2.39,1.89), ASN142 (1.92), LEU141 (2.10) | - |
| Myricitrin | −9.1 | −49.22 | 3 | CYS145 (2.51), ASN142 (2.04), THR190 (1.83) | π-π stacking HIS41 (5.37) |