Synthesis of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies

Table 9

Docking energy values (kcal/mol) of perimidine compounds (HL) and protein receptors complexes.

Ligands	pKa	Receptor	Est. free energy of binding	Est. inhibition constant (Ki) (µM)	vdW + bond + desolving energy	Electrostatic energy	Total intercooled energy	Frequency	Interacting surface
L^1	10.96	4c3p	−7.92	1.57	−9.29	−0.06	−9.34	30%	859.778
		3bch	+355.37	—	+349.42	+0.06	+349.48	10%	665.36
		4zdr	−4.72	345.45	−5.97	−0.05	−6.02	20%	723.695
L^2	10.96	4c3p	−7.75	2.09	−9.13	−0.13	−9.26	10%	983.377
		3bch	+490.76	—	+473.39	+0.00	+473.39	10%	662.71
		4zdr	−4.32	686.85	−5.97	−0.02	−5.99	20%	758.018
L^3	10.95	4c3p	+647.56	—	+644.74	+0.01	+644.75	10%	718.318
		3bch	+709.10	—	+699.61	−0.05	+699.56	10%	661.43
		4zdr	−4.66	385.21	−6.46	+0.07	−6.39	10%	621.389
L^4	10.96	4c3p	−7.28	4.62	−8.57	−0.03	−8.60	20%	929.747
		3bch	+552.25	—	+549.59	−0.03	+549.56	30%	710.605
		4zdr	−4.67	376.04	−6.13	−0.19	−6.32	20%	595.541
L^5	10.95	4c3p	−8.41	683.74	−9.81	−0.00	−9.81	20%	925.161
		3bch	+663.87	—	+661.94	+0.01	+661.95	10%	703.598
		4zdr	−4.84	284.49	−6.39	+0.04	−6.35	10%	690.838