Table 6.

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

	Binding Site	∆G° [kJmol−1]	∆E1 [kJmol−1]	∆E2 [kJmol−1]	∆E3 [kJmol−1]
5a	site I	−31.43	−41.42	−40.88	−0.54
	site II	−38.96	−48.94	−48.44	−0.46
5b	site I	−27.38	−39.83	−38.70	−1.13
	site II	−38.87	−51.37	−51.03	−0.33
6a	site I	−34.73	−44.72	−40.34	−4.39
	site II	−36.94	−47.10	−44.51	−2.59
6b	site I	−30.55	−43.01	−38.70	−4.31
	site II	−39.12	−51.62	−49.49	−0.46

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.