TABLE 5.
The calculated binding energies of ligand to ACE2(cats)-SARS-CoV-2-RBD.
| Energy* | Nelfinavir | Saquinavir | Fiduxosin | Dihydroergotoxine | Ergotamine | Dihydroergotamine | Tegobuvir | Setrobuvir |
| ΔEvdw | −52.85613.7235 | −63.50743.5899 | −60.59374.4183 | −55.37652.9996 | −53.56603.0186 | −43.74595.0458 | −45.36063.3071 | −49.82222.8510 |
| ΔEele | −47.189810.4863 | −41.32943.5899 | −36.33259.3597 | −49.13675.1493 | −48.47846.7194 | −24.68318.3207 | −23.92643.6684 | −33.583010.0571 |
| ΔGgb | 56.506010.2482 | 66.12004.1245 | 58.50356.4840 | 67.87303.8831 | 74.02844.9328 | 44.52496.6776 | 46.12893.7154 | 5.62798.6629 |
| ΔGnp | −7.25020.4905 | −8.86630.2953 | −7.46100.3074 | −6.77050.2448 | −6.89820.1723 | −5.84340.5785 | −6.36490.3356 | −6.76130.2702 |
| ΔGcal | −50.79014.1892 | −47.58313.4446 | −45.88374.7208 | −43.41073.1456 | −34.91423.5143 | −29.74756.9375 | −29.52313.0950 | −17.37264.1140 |
*ΔEvdw, van der Waals energy terms; ΔEele, electrostatic energy; ΔGgb, polar solvation free energy; ΔGnp, non-polar solvation free energy; ΔGcal, final estimated binding free energy calculated from the above terms (kCal/mol). The numbers after the “±” sign are Standard deviations.