Table 1.

Binding free energy (ΔG (kcal/mol)) and predicted inhibition constant (K i) of the top compounds. K i was calculated from the relation ΔG = -RTlnK i, where, R is the universal gas constant, and T is Temperature (298 K).

		RBD-ACE2		ACE2	S-RBD
Compounds	ΔG crystal	ΔG ensemble	Ki(ensemble) (μM)	ΔG crystal	ΔG crystal
1	−11	−6.9 ± 0.72	8.39	−6.8	−6.3
2	−11.6	−8.2 ± 0.80	0.93	−8.8	−8.2
3	−10.7	−8.5 ± 1.17	0.56	−10.7	−7
4	−10.8	−8.1 ± 0.76	1.09	−8.1	−7.7
5	−10.7	−8.3 ± 1.24	0.78	−10.7	−6