Table 2.
Top five residues with dominant binding contributions of 3CL Mpro with different potential inhibitors
| Conformations | Important residues | ||||
|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | |
| 13b | MET 165 | HIE 163 | HIE 164 | CYS 145 | ASN 142 |
| Chloroquine | MET 165 | GLN 189 | MET 49 | ASP 187 | ARG 188 |
| Hydroxychloroquine | CYS 145 | MET 165 | ASN 142 | GLY 143 | SER 144 |
| Remdesivir | ASN 142 | MET 165 | GLU 166 | GLN 189 | HIE 41 |
| Ritonavir | GLN 189 | MET 49 | HIE 41 | MET 165 | CYS 44 |
| Beclabuvir | GLN 189 | MET 49 | MET 165 | HIE 41 | LEU 50 |
| Indinavir | GLN 189 | MET 49 | MET 165 | THR 24 | ARG 188 |
| Favipiravir | TYR 126 | SER 139 | GLY 138 | PHE 140 | ALA 116 |