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

From: Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach

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.