Table 6.

Total binding free energies and contributions from vander Waals, electrostatic and solvation energies computed for selected repurposed compounds with 3CLPro target. The free energies and different contributions are given in kcal/mol.

Drug	$\mathrm{\Delta }{E}_{\mathit{vdw}}$	$\mathrm{\Delta }{E}_{\mathit{elec}}$	$\mathrm{\Delta }{G}_{\mathit{GB}}$	$\mathrm{\Delta }{G}_{\mathit{SA}}$	$\mathrm{\Delta }{G}_{\mathit{binding}}$
Carfilzomib	$-$ 46.9	$-$ 4.8	33.8	$-$ 6.0	$-$ 23.9
Eravacycline	$-$ 32.7	$-$ 10.7	28.3	$-$ 4.3	$-$ 19.4
Valrubicin	$-$ 50.1	$-$ 16.4	44.3	$-$ 6.5	$-$ 28.6
Lopinavir	$-$ 50.7	$-$ 22.8	40.8	$-$ 6.6	$-$ 39.3
Elbasvir	$-$ 61.4	$-$ 10.1	38.1	$-$ 6.9	$-$ 40.2
Ritonavir	$-$ 54.5	$-$ 24.1	48.3	$-$ 7.1	$-$ 37.3