Table 3.

Various contributions to the binding free energies of selected high affinity compounds for various viral targets.

Site	$\mathrm{\Delta }{E}_{\mathit{vdw}}$	$\mathrm{\Delta }{E}_{\mathit{elec}}$	$\mathrm{\Delta }{G}_{\mathit{GB}}$	$\mathrm{\Delta }{G}_{\mathit{SA}}$	$\mathrm{\Delta }{G}_{\mathit{binding}}$
3CLpro
Baloxavir marboxil	$-$ 53.8	$-$ 7.0	23.3	$-$ 6.0	$-$ 43.6
LY$-$ 2090314	$-$ 49.5	$-$ 19.0	30.7	$-$ 5.4	$-$ 43.3
PLpro
Natamycin	$-$ 43.2	$-$ 40.9	53.6	$-$ 5.4	$-$ 35.9
Lumacaftor	$-$ 44.2	$-$ 9.2	24.0	$-$ 5.5	$-$ 35.0
RdRp
RU85053	$-$ 66.0	$-$ 38.2	70.0	$-$ 8.7	$-$ 43.1
Golvatinib	$-$ 49.6	$-$ 33.4	53.3	$-$ 6.5	$-$ 36.1
Spike protein
Sonidegib	$-$ 61.5	$-$ 26.5	49.2	$-$ 7.6	$-$ 46.4
Regorafenib	$-$ 54.9	$-$31.6	49.1	$-$ 7.1	$-$ 44.5

The free energies were computed using MM-GBSA approach.