Table 3.
The important thermodynamical parameters from docking simulations between 5a-5e with SARS-CoV-2 Mpro.
| ΔGbind (kcal/mol) | Ki (uM) | FIE (kcal/mol) | vdW + Hbond + desolv Energy (kcal/mol) | Electrostatic Energy (kcal/mol) | FTIE (kcal/mol) | TFE (kcal/mol) | USE (kcal/mol) | |
|---|---|---|---|---|---|---|---|---|
| Mpro-cinanserin | −7.81 | 1.88 | −9.27 | −9.22 | −0.05 | −1.70 | +2.39 | −0.77 |
| Mpro-hydroxychloroquine | −7.00 | 7.43 | −9.83 | −9.33 | −0.49 | −0.67 | +2.98 | −0.52 |
| Mpro-5a | −6.40 | 20.25 | −8.26 | −8.12 | −0.14 | −4.64 | +2.47 | −4.03 |
| Mpro-5b | −6.24 | 26.84 | −8.28 | −8.15 | −0.13 | −4.66 | +2.47 | −4.23 |
| Mpro-5c | −5.53 | 88.62 | −8.02 | −8.32 | +0.29 | −4.56 | +3.02 | −4.04 |
| Mpro-5d | −5.32 | 124.98 | −8.38 | −8.60 | +0.23 | −4.44 | +3.57 | −3.92 |
| Mpro-5e | −7.34 | 4.18 | −8.77 | −8.85 | +0.08 | −5.88 | +3.57 | −3.75 |