Table 5 The binding free energies computed using MM-GBSA for the trial compounds against three viral targets namely 3CLpro, PLpro and RdRp. The binding energies are in kcal/mol. The standard errors associated with the binding free energies are in the range 0.1–0.3 kcal/mol. The binding modes for all these compounds were obtained from AutoDock Vina.

Drug 3CLpro PLpro RdRp
Remdesivir (DB14761) $$-$$ 44.4 $$-$$ 27.3 $$-$$ 36.5
Baloxavir marboxil (DB13997) $$-$$ 43.6 $$-$$ 16.0 $$-$$ 22.4
Hydroxy chloroquine (DB01611) $$-$$ 12.1 $$-$$ 14.7 $$-$$ 25.8
Oseltamivir (DB00198) $$-$$ 15.8 0.0 $$-$$ 19.8
Favipiravir (DB12466) $$-$$ 5.4 $$-$$ 5.4 $$-$$ 4.1
Favipiravir-RTP $$-$$ 32.0
Baricitinib (DB11817) $$-$$ 17.6 $$-$$ 36.6 $$-$$ 13.1
Darunavir (DB01264) $$-$$ 27.3 $$-$$ 25.7 $$-$$ 22.5
Umifenovir (DB13609) $$-$$ 26.9 $$-$$ 16.8 $$-$$ 35.