Table 8.

Energies of the binding complexes obtained from molecular docking.

	Binding Site	ΔG° [kJmol−1]	ΔE1 [kJmol−1]	ΔE2 [kJmol−1]	ΔE3 [kJmol−1]
A	site I	−31.50	−32.23	−31.50	−3.77
	site II	−35.56	−39.28	−35.06	−4.22
B	site I	−29.29	−34.26	−30.63	−3.64
	site II	−35.14	−40.12	−35.68	−4.39
C	site I	−31.42	−36.40	−33.26	−3.13
	site II	−36.52	−41.54	−37.57	−3.93
D	site I	−26.70	−30.41	−26.98	−3.55
	site II	−27.44	−31.21	−26.94	−4.23
E	site I	−26.52	−31.51	−27.57	−4.14
	site II	−27.48	−32.46	−28.53	−3.93

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.