Table 2.
The interactions between each molecule (five typical representatives) and Mpro.
| Compound | Molecular Interactions | Nature of Interactions | Distance (Å) |
|---|---|---|---|
| Nilotinib | Asn142:HD22-Lig:O1 | Hydrogen Bond | 2.56 |
| Asn142:HD21-Lig:N6 | Hydrogen Bond | 2.33 | |
| Cys145:HG-Lig:N5 | Hydrogen Bond | 2.48 | |
| Lig:H16-His164:O | Hydrogen Bond | 2.58 | |
| Lig:H9-Glu166:OE2 | Hydrogen Bond | 1.96 | |
| Gln189:HE21-Lig:N6 | Hydrogen Bond | 2.01 | |
| Gln189:HE22-Lig:O1 | Hydrogen Bond | 2.06 | |
| V253 | Lig:N1-Glu166:OE2 | Salt bridge | 3.17 |
| Lig:H19-Leu141:O | Hydrogen Bond | 1.97 | |
| Gly143:H-Lig:O4 | Hydrogen Bond | 2.15 | |
| Ser144:H-Lig:O4 | Hydrogen Bond | 2.68 | |
| Cys145:H-Lig:O4 | Hydrogen Bond | 2.17 | |
| Lig:H15-His164:O | Hydrogen Bond | 1.78 | |
| Lig:H28-Glu166:OE2 | Hydrogen Bond | 2.43 | |
| Lig:H11-Glu166:O | Hydrogen Bond | 2.62 | |
| Gln189:HE21-Lig:O2 | Hydrogen Bond | 2.91 | |
| Gln192:H-Lig:N3 | Hydrogen Bond | 3.17 | |
| Gln192:HE21-Lig:N3 | Hydrogen Bond | 2.73 | |
| His41-Lig | Hydrophobic (pi-pi Stacking) | 5.47 | |
| His41-Lig | Hydrophobic (pi-pi Stacking) | 5.43 | |
| V247 | Lig:N1-Glu166:OE2 | Salt bridge | 3.81 |
| Asn142:HD21-Lig:O4 | Hydrogen Bond | 2.10 | |
| Lig:H15-His164:O | Hydrogen Bond | 3.26 | |
| Lig:H11-Glu166:O | Hydrogen Bond | 1.96 | |
| Lig:H36-Glu166:O | Hydrogen Bond | 2.69 | |
| Gln189:HE21-Lig:O1 | Hydrogen Bond | 1.96 | |
| Gln192:HE21-Lig:N3 | Hydrogen Bond | 2.60 | |
| V133 | Lig:N3-Glu166:OE2 | Salt bridge | 3.23 |
| Gly143:H-Lig:O2 | Hydrogen Bond | 1.91 | |
| Cys145:H-Lig:O2 | Hydrogen Bond | 3.33 | |
| Lig:H28-Glu166:OE2 | Hydrogen Bond | 2.36 | |
| Lig:H24-Glu166:O | Hydrogen Bond | 2.00 | |
| Lig:H5-Arg188:O | Hydrogen Bond | 2.71 | |
| Gln189:HE21-Lig:O1 | Hydrogen Bond | 1.98 | |
| V228 | Lig:H1-His41:NE2 | Hydrogen Bond | 2.63 |
| Asn142:H-Lig:O2 | Hydrogen Bond | 2.57 | |
| Lig:H10-Asn142:OD1 | Hydrogen Bond | 1.98 | |
| Lig:H1-His164:O | Hydrogen Bond | 3.10 | |
| Lig:H21-Glu166:OE1 | Hydrogen Bond | 1.68 | |
| His172:HE2-Lig:O3 | Hydrogen Bond | 3.14 | |
| Gln189:HE21-Lig:O1 | Hydrogen Bond | 1.91 | |
| Lig:H1-His41:NE2 | Hydrogen Bond | 2.63 | |
| V291 | Lig:N2-Glu166:OE2 | Salt bridge | 4.88 |
| Lig:H14-Thr26:O | Hydrogen Bond | 1.94 | |
| Thr26:H-Lig:N7 | Hydrogen Bond | 2.92 | |
| Lig:H12-His41:O | Hydrogen Bond | 2.24 | |
| Lig:H19-Asn142:OD1 | Hydrogen Bond | 2.21 | |
| Asn142:H-Lig:O1 | Hydrogen Bond | 2.62 | |
| Gly143:H-Lig:N5 | Hydrogen Bond | 2.13 | |
| Cys145:H-Lig:N5 | Hydrogen Bond | 3.00 | |
| Lig:H2-Glu166:OE1 | Hydrogen Bond | 1.89 | |
| Lig:H2-Glu166:OE2 | Hydrogen Bond | 3.07 | |
| His41-Lig | Hydrophobic (pi-pi Stacking) | 4.40 | |
| His41-Lig | Hydrophobic (pi-pi Stacking) | 4.58 | |
| His163-Lig | Hydrophobic (pi-pi Stacking) | 5.26 |