. 2020 Nov 5;10:19125. doi: 10.1038/s41598-020-75762-7

Table 2.

The compounds from the Drugbank database and the corresponding binding free energies towards the four vital targets in SARS-CoV-2.

3CLpro	PLpro	RdRp	Spike
$-$ 43.6 (Baloxavir marboxil)	$-$ 35.9 (Natamycin)	$-$ 43.1 (RU85053)	$-$ 46.4 (Sonidegib)
$-$ 43.2 (LY $-$ 2090314)	$-$ 35.0 (Lumacaftor)	$-$ 36.1 (Golvatinib)	$-$ 44.5 (Regorafenib)
$-$ 31.6 (Entrectinib)	$-$ 27.5 (CP-609754)	$-$ 29.5 (Natamycin)	$-$ 42.4 (Lifitegrast)
$-$ 30.2 (Tadalafil)	$-$ 23.7 (Zoliflodacin)	$-$ 27.2 (Lumacaftor)	$-$ 40.4 (PCO $-$ 371)
$-$ 27.6 (Tivantinib)	$-$ 22.6 (Quarfloxin)	$-$ 18.6 (Dihydroergotamine)	$-$ 36.2 (Resiniferatoxin)

The binding free energies are given in kcal/mol. The free energies are computed using MM-GBSA approach as an average over 500 configurations extracted from molecular dynamics trajectories.