Table 2.

The binding free energy (ΔG_bind) and contributory van der Waals (ΔE_vdw), electrostatic (ΔE_elec), polar solvation, and solvent accessible surface area (SASA) energies, reported in kJ/mol.

SI. No.	SARS-CoV-2 complex	ΔEvdw	ΔEelec	Polar Solvation Energy	SASA Energy	ΔGbind
1	Mpro–velpatasvir	−63.8 ± 22.8	−12.6 ± 4.9	55.0 ± 15.9	−5.9 ± 2.2	−28.2 ± 16.0
2	Mpro–glecaprevir	−205.7 ± 2.0	−50.2 ± 1.5	150.0 ± 6.5	−18.2 ± 0.3	−124.0 ± 6.6
3	Mpro–grazoprevir	−128.7 ± 11.7	−29.1 ± 3.9	108.5 ± 10.3	−15.7 ± 1.4	−65.6 ± 8.2
4	Mpro–baloxavir marboxil	−36.4 ± 9.6	−5.5 ± 3.5	31.4 ± 8.4	−4.4 ± 1.0	−15 ± 7.2
6	Mpro–danoprevir	−150.1 ± 15.2	−37.9 ± 8.2	136.6 ± 15.4	−15.7 ± 1.7	−66.3 ± 9.8
5	Mpro–nelfinavir	−144.6 ± 14.4	−24.8 ± 2.8	89.2 ± 9.4	−15.2 ± 1.5	−95.4 ± 9.5
7	Mpro–indinavir	−96.2 ± 19.0	−21.0 ± 4.4	5.2 ± 14.9	−10.6 ± 2.1	−42.9 ± 14.0