TABLE 7.
Calculated MM-PBSA energy term.
| ΔEvdw | ΔEele | ΔGPB | ΔESAV | ΔEbind | ||
| Spike (open) | Ivermectin | −288.129 ± 4.033 | −41.310 ± 5.135 | 164.281 ± 4.602 | −234.189 ± 4.359 | −398.536 ± 7.050 |
| Remdesivir | −171.736 ± 9.300 | −76.439 ± 10.074 | 153.940 ± 11.037 | −139.485 ± 9.879 | −232.973 ± 16.230 | |
| RdRp | Ivermectin | −126.760 ± 5.600 | −92.355 ± 9.745 | 139.100 ± 11.769 | −98.697 ± 7.709 | −179.472 ± 11.756 |
| Remdesivir | −193.101 ± 3.364 | −408.114 ± 16.285 | 418.823 ± 13.286 | −162.517 ± 5.255 | −345.437 ± 10.650 | |
| ExoN/NSP14 | Ivermectin | −340.539 ± 4.512 | −67.396 ± 4.426 | 257.748 ± 5.781 | −268.284 ± 5.106 | −418.894 ± 7.720 |
| Remdesivir | −296.809 ± 4.797 | −115.109 ± 5.253 | 266.288 ± 4.943 | −217.653 ± 4.513 | −362.872 ± 8.280 | |
| Mpro | Lopinavir | −206.370 ± 6.746 | −117.454 ± 6.121 | 161.074 ± 5.131 | −161.033 ± 6.322 | −324.160 ± 12.229 |
| Ivermectin | −250.618 ± 4.104 | −68.502 ± 7.669 | 184.288 ± 6.553 | −210.202 ± 4.445 | −345.675 ± 8.403 | |
| Remdesivir | −152.746 ± 3.849 | −113.799 ± 10.644 | 173.207 ± 11.392 | −129.400 ± 6.131 | −222.664 ± 6.560 | |
| PLpro | Lopinavir | −85.353 ± 5.964 | −61.714 ± 5.776 | 80.340 ± 4.292 | −68.364 ± 6.112 | −134.961 ± 8.836 |
| Ivermectin | −146.486 ± 3.737 | −62.667 ± 4.795 | 107.319 ± 5.284 | −119.582 ± 4.243 | −221.257 ± 7.352 | |
| Remdesivir | −138.183 ± 5.329 | −109.431 ± 9.318 | 146.084 ± 6.842 | −108.474 ± 5.077 | −209.861 ± 10.284 | |
| M-Protein | Ivermectin | −360.352 ± 7.596 | −71.537 ± 5.954 | 194.848 ± 5.027 | −279.701 ± 5.213 | −516.656 ± 11.960 |
| Remdesivir | −269.933 ± 3.138 | −174.798 ± 6.584 | 255.597 ± 4.665 | −203.809 ± 3.729 | −392.521 ± 7.044 | |
| NP | Ivermectin | −191.202 ± 2.670 | −161.261 ± 10.422 | 188.470 ± 6.860 | −170.112 ± 4.216 | −334.190 ± 7.554 |
| Remdesivir | −93.332 ± 4.791 | −94.663 ± 9.078 | 101.078 ± 6.437 | −82.833 ± 5.924 | −169.744 ± 12.748 | |
| Human ACE-2 | Ivermectin | −192.437 ± 2.894 | −45.851 ± 5.840 | 155.668 ± 4.917 | −144.682 ± 3.322 | −227.529 ± 5.809 |
| Remdesivir | −163.363 ± 3.266 | −73.073 ± 14.043 | 160.621 ± 9.253 | −132.672 ± 4.823 | −209.396 ± 10.720 | |
| Human TMPRSS2 | CAMOSTAT | −159.207 ± 3.910 | −188.365 ± 7.639 | 210.987 ± 5.771 | −130.522 ± 4.341 | −266.882 ± 8.643 |
| Ivermectin | −228.025 ± 5.972 | −63.653 ± 8.620 | 175.498 ± 6.837 | −176.753 ± 6.132 | −293.245 ± 9.019 | |
| Remdesivir | −208.849 ± 2.823 | −113.873 ± 8.848 | 218.313 ± 5.047 | −145.920 ± 4.196 | −249.480 ± 8.422 |
All numbers are given in kJ/mol. ΔEvdW, van der Waals interaction energies; ΔEele, Coulombic energy; ΔGPB, Poisson–Boltzmann polar solvation energy; ΔESAV, non-polar solvation energy; ΔEbind, free binding energy.