Table 5 Binding parameters of the phytocompounds and the standard references with the amino acid residues at the active binding site of SARS-CoV-2 Mpro
Sl. No | Compound ID | Conventional hydrogen bonding | Hydrophobic interaction | Carbon-hydrogen interaction | Electrostatic interaction |
|---|---|---|---|---|---|
1 | C_18 | THR190, ARG188, ASN142 | MET49, GLN189 | GLU166 | – |
2 | C_4 | THR25, HIS41, CYS44, ASN142, THR26 | MET49 | GLY143 | – |
3 | C_5 | ARG188, GLN189, GLU166 | – | – | – |
4 | 3WL | GLN189, GLN192 | – | – | MET165 |
5 | Carmofur | GLN192 | PRO168 | – | – |