The important thermodynamic parameters for best docking conformations of investigated molecules with SARS-CoV-2 (PDB ID: 6LU7).

Conformations	ΔGbind (kJ mol−1)	K i (nM)	ΔGHbond (kJ mol−1)	ΔGvdW (kJ mol−1)	ΔGdesolv (kJ mol−1)	ΔGintermol. energy (vdW+Hbond+desolv) (kJ mol−1)	ΔGelec (kJ mol−1)	ΔGtotal (kJ mol−1)	ΔGtor (kJ mol−1)	ΔGunb (kJ mol−1)	LE
6LU7-chloroquine	−36.40	629.1	−4.47	−45.96	8.17	−42.26	−0.16	−3.97	10.00	0.00	−1.61
6LU7-cinanserin	−38.36	256.8	−2.32	−47.81	7.51	−42.62	−0.25	−5.48	10.00	0.00	−1.57
6LU7-L1	−37.70	338.1	−3.37	−42.85	8.54	−37.68	−0.31	−3.43	3.72	0.00	−1.76
6LU7-L2	−39.95	153.8	−2.21	−46.52	9.99	−38.74	−0.38	−3.35	2.51	0.00	−1.77
6LU7-L3	−39.12	190.6	−2.34	−46.55	9.60	−39.29	0.34	−3.89	3.72	0.00	−1.74
6LU7-C1	−45.13	17.94	−0.20	−47.63	8.79	−39.04	0.18	−8.79	2.51	0.00	−1.03
6LU7-C2	−50.49	2.33	−0.25	−53.86	10.29	−43.81	0.02	−9.20	2.51	0.00	−1.10
6LU7-C3	−47.03	7.55	−0.09	−49.15	9.54	−39.70	0.33	−10.17	2.51	0.00	−1.03