Table 4.
Interaction energy values (kcal/mol) of specific aa of CoV-2-Mpro and fluoroquinolone templates, CFX and NFX.
| aa |
CFX |
NFX |
||||||
|---|---|---|---|---|---|---|---|---|
| 6lu7 | 7l0d | 6m2n | 6w63 | 6lu7 | 7l0d | 6m2n | 6w63 | |
| Leu27 | – | – | – | – | – | – | – | – |
| His41 | -5.48 | -16.44 | -16.17 | -31.73 | -4.55 | -17.09 | -18.33 | -28.32 |
| Met49 | -2.23 | -10.32 | -8.82 | -13.01 | -2.46 | -9.13 | -13.67 | -12.63 |
| Phe140 | -0.32 | – | -3.24 | – | -0.32 | – | -1.86 | -0.41 |
| Leu141 | -3.54 | – | -4.05 | -3.93 | -3.03 | – | -2.97 | -5.01 |
| Asn142 | -8.04 | – | -11.85 | -12.21 | -5.64 | – | -11.74 | -10.20 |
| Gly143 | -6 | – | -1.27 | -4.32 | -4.21 | – | -4.66 | -3.33 |
| Ser144 | -6.65 | – | -1.55 | -4.68 | -5.96 | – | -5.57 | -4.86 |
| Cys145 | -9.11 | – | -4.87 | -3.86 | -7.87 | – | -11.01 | -5.51 |
| His164 | -7.48 | -2.43 | -8.41 | -6.09 | -7.98 | -3.22 | -8.35 | -6.40 |
| Met165 | -23.88 | -12.32 | -19.66 | -5.48 | -24.95 | -11.86 | -21.01 | -11.78 |
| Glu166 | -19.75 | -5.78 | -20.18 | -4.23 | -18.02 | -5.85 | -8.08 | -18.20 |
| Arg188 | -5.55 | -14.55 | -9.27 | -7.10 | -6.48 | -16.54 | -5.77 | -7.03 |
| Gln189 | -17.91 | -16.42 | -21.41 | -10.67 | -19.88 | -15.059 | -9.03 | -12.43 |
| Gln192 | -0.65 | -9.18 | – | – | -3.08 | -11.24 | – | – |
| MDSG | -117.11 | -102.49 | -125.63 | -126.39 | -118.64 | -102.82 | -119.88 | -133.19 |
| HBtot | -13.87 | -5 | -8.05 | -7.72 | -12.89 | -5.52 | -14.44 | -16.15 |
| LE | -4.88 | -4.27 | -5.23 | -5.27 | -5.16 | -4.47 | -5.21 | -5.79 |