Table 2.

Energies of the binding complexes 5a, 6a, 5b, and 6b with COX-2 obtained from molecular docking.

	∆G° [kJmol−1]	∆E1 [kJmol−1]	∆E2 [kJmol−1]	∆E3 [kJmol−1]	Ki [μM]
5a	−20.44	−30.18	−30.43	0.25	285.75
5b	−26.75	−39.20	−38.87	−0.33	20.39
6a	−30.54	−40.52	−40.88	−0.37	4.44
6b	−21.06	−33.52	−35.69	2.13	202.61
Meloxicam	−34.02	−37.74	−37.32	−0.42	1.09

ΔG°—binding free energy; ΔE₁—intermolecular interaction energy, which is the sum of van der Waals energy, hydrogen bonding energy, desolvation free energy and electrostatic energy; ΔE₂—the sum of van der Waals energy, hydrogen bonding energy and desolvation free energy; ΔE₃—electrostatic energy, K_i—inhibit constans.