# Table 3 Various contributions to the binding free energies of selected high affinity compounds for various viral targets.

Site $$\Delta E_{vdw}$$ $$\Delta E_{elec}$$ $$\Delta G_{GB}$$ $$\Delta G_{SA}$$ $$\Delta G_{binding}$$
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
1. The free energies were computed using MM-GBSA approach.