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.