Table 2.
Interpretation of molecular docking of the amentoflavone’s derivatives with control drug (camostat mesylate) and their interactions against the MPRO protein
| Ligand–protein interaction | Binding energy (kcal/mol) | H-bond residues | H-bond length (Å) | No. of H-bonds | Other bond residues |
|---|---|---|---|---|---|
| D1-MPRO | − 8.9 | Gly143 | 2.31 | 3 | Pro168, Ser144, Glu166 |
| Phe140 | 3.06 | ||||
| Thr190 | 2.27 | ||||
| D2-MPRO | − 9.4 | His163 | 3.02 | 2 | Gly 143, Cys145, Glu166 |
| Thr26 | 2.10 | ||||
| D3-MPRO | − 9.7 | His163 | 2.40 | 3 | Asp187, Asn142, Cys145, Met165, Met 49, His41 |
| Glu166 | 2.64 | ||||
| Thr26 | 2.23 | ||||
| D4-MPRO | − 9.1 | Glu166 | 2.94 | 1 | Gly143, Cys145 |
| D5-MPRO | − 9.3 | Glu166 | 3.03 | 1 | Gly143, Cys145 |
| D6-MPRO | − 9.0 | – | – | 0 | Gly143, Cys145, Glu166 |
| D7-MPRO | − 9.7 | Asn142 | 2.62 | 2 | Thr45, Gln189, Cys145, Glu166, His 41 |
| His164 | 2.32 | ||||
| D8-MPRO | − 9.3 | Thr 26 | 2.21 | 1 | Gly143, Met 165, Glu166, Cys 145 |
| D9-MPRO | − 8.8 |
Gln189 Phe140 |
2.59 | 2 | Glu166, Met49, Cys145 |
| 2.08 | |||||
| D10-MPRO | − 9.0 | Asn142 | 2.97 | 2 | Glu166, Phe140, Cys145, Met 165 |
| Gly143 | 2.31 | ||||
| Camostat mesylate (references drug) | − 7.9 | Asp153 | 2.48 | 4 | Ile106, Phe294 |
| Asn151 | 2.84 | ||||
| Ile249 | 2.56 | ||||
| Ser158 | 2.72 |