Table 3.

Binding free energies between SARS-CoV-2 M^pro and lead compounds using Prime.

Complex	ΔG Bind	ΔG Bind Coulomb	ΔG Bind Covalent	ΔG Bind Hbond	ΔG Bind Lipo	ΔG Bind vdW	Receptor Energy
6LU7_2,3 diphenyl cyclopropyl methyl phenyl sulphoxide	−64.377 ±5.24	−9.722 ±2.15	1.630 ±0.54	−0.111 ±0.10	−34.481 ±2.84	−35.821 ±1.93	−9945.677 ±56.53
6LU7_Benzonitrile M Phenethyl	−31.254 ±3.57	−4.585 ±2.69	0.715 ±0.56	−0.174 ±0.06	−16.55 ±3.335	−21.183 ±3.68	−9970.835 ±55.68
6LU7_2_5-Dimethyl Pyrrole	−16.900 ±3.848	−4.115 ±2.31	0.130 ±0.11	−0.158 ±0.07	−8.69 ±2.364	−10.808 ±2.54	−9909.906 ±63.84