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.

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

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.