Table 3.
The MMPBSA and MMGBSA terms for the binding of 3CPs to 3CLPro of SARS-CoV-2.
| CLpro complex type | Evdw | Eelec | Esol (gb) | Esol (pb) | –TΔS | ΔGbind,(gb) (kcal/mol) | ΔGbind,(pb) (kcal/mol) |
|---|---|---|---|---|---|---|---|
| Remdesivir | –52.06 ± 0.01 | –46.89 ± 0.06 | 41.30 ± 0.04 | 50.63 ± 0.22 | 25.08 | –32.57 ± 0.03 | –23.25 ± 0.26 |
| Linagliptin | –66.39 ± 0.10 | 0.00 ± 0.0 | 10.05 ± 0.03 | 24.90 ± 0.10 | 24.51 | –31.83 ± 0.07 | –16.98 ± 0.18 |
| Istradefylline | –46.48 ± 0.08 | –13.78 ± 0.18 | 22.73 ± 0.03 | 35.55 ± 0.17 | 24.00 | –13.53 ± 0.09 | –0.71 ± 0.16 |
| Dyphylline | –28.96 ± 0.04 | –24.16 ± 0.09 | 22.68 ± 0.03 | 26.26 ± 0.09 | 22.49 | –7.95 ± 0.08 | –4.37 ± 0.12 |
| Caffeine | –30.38 ± 0.01 | –17.38 ± 0.01 | 17.11 ± 0.01 | 21.29 ± 0.08 | 21.73 | –8.91 ± 0.02 | –4.73 ± 0.07 |
| Bromotheophylline | –30.59 ± 0.04 | –12.44 ± 0.03 | 17.85 ± 0.01 | 23.69 ± 0.19 | 22.43 | –2.75 ± 0.01 | 3.09 ± 0.20 |
| Pentoxifylline | –30.95 ± 0.01 | –23.40 ± 0.02 | 28.45 ± 0.01 | 31.08 ± 0.09 | 22.98 | –2.92 ± 0.02 | –0.29 ± 0.11 |
| Theophylline | –22.59 ± 0.02 | –25.78 ± 0.03 | 25.59 ± 0.01 | 27.84 ± 0.15 | 21.51 | –1.27 ± 0.03 | 0.98 ± 0.14 |