Computed values of rupture force and pulling work in comparison with experimental data of ligands to SARS-CoV-2 Mpro.

No.	Name	F Monomer	W Monomer	F Dimer	W Dimer	ΔGEXPa
1	7j	575.3 ± 32.3	57.9 ± 3.9	583.6 ± 33.8	60.5 ± 4.2	−8.69
2	11a	761.0 ± 27.0	73.8 ± 3.3	860.2 ± 31.3	95.7 ± 3.9	−9.96
3	11b	735.4 ± 40.5	74.2 ± 3.9	814.0 ± 52.5	80.7 ± 4.9	−10.13
4	11r	724.8 ± 57.7	77.6 ± 7.1	636.6 ± 28.2	71.5 ± 2.9	−9.23
5	13a	526.9 ± 56.4	54.4 ± 7.3	769.6 ± 16.3	84.7 ± 3.2	−7.70
6	13b	977.6 ± 33.7	106.1 ± 4.6	739.1 ± 28.4	81.6 ± 3.0	−8.45
7	Calpain inhibitor I	625.0 ± 26.3	57.9 ± 2.7	683.2 ± 34.1	63.4 ± 2.5	−6.94
8	Calpain inhibitor II	592.5 ± 31.5	54.4 ± 3.5	497.4 ± 29.1	44.6 ± 4.3	−8.23
9	Calpain inhibitor XII	491.6 ± 20.5	46.0 ± 2.3	693.6 ± 50.7	63.5 ± 4.8	−8.69
10	Calpeptin	446.8 ± 16.9	33.4 ± 2.2	662.7 ± 32.5	62.5 ± 3.6	−6.81
11	Candesartan cilexetil	547.2 ± 38.0	51.4 ± 5.3	510.7 ± 39.3	49.7 ± 3.4	−7.60
12	Carmofur	485.5 ± 34.2	36.2 ± 2.7	436.9 ± 16.3	33.6 ± 1.8	−7.86
13	Chloroquine	363.4 ± 32.1	28.5 ± 2.8	410.9 ± 12.5	36.0 ± 1.6	−7.41
14	Dipyridamole	547.2 ± 38.0	51.4 ± 5.3	507.5 ± 18.7	51.0 ± 2.4	−8.52
15	Disulfiram	364.7 ± 24.7	22.7 ± 1.9	526.2 ± 30.3	40.1 ± 1.9	−6.89
16	GC-373	616.9 ± 34.0	58.2 ± 4.4	557.3 ± 39.9	52.0 ± 5.2	−8.76
17	Hydroxychloroquine	392.0 ± 27.2	30.2 ± 3.1	307.7 ± 24.9	22.4 ± 2.9	−7.58
18	MG-115	564.8 ± 26.4	56.6 ± 2.5	708.8 ± 31.1	70.6 ± 3.5	−7.53
19	MG-132	543.2 ± 22.2	49.8 ± 2.1	505.7 ± 41.1	47.5 ± 6.0	−7.41
20	Narlaprevir	601.8 ± 31.9	64.8 ± 2.8	522.0 ± 38.3	54.7 ± 4.3	−7.18
21	Omeprazole	478.6 ± 24.0	38.1 ± 2.2	413.3 ± 33.1	31.7 ± 3.2	−6.40
22	Oxytetracycline	447.2 ± 21.6	37.0 ± 2.9	432.4 ± 49.6	37.7 ± 4.8	−6.60
23	PX-12	295.0 ± 17.4	13.7 ± 1.2	382.0 ± 25.5	27.2 ± 2.0	−6.39
24	Shikonin	321.8 ± 29.7	19.7 ± 3.0	504.5 ± 22.8	39.1 ± 1.2	−6.58

^aThe experimental binding free energies were gained based on IC₅₀ value,^12–18 approximating that the one equals to the inhibition constant k_i. The unit of force and energy/work are in pN and kcal mol⁻¹, respectively.