Pharmacoinformatics, Adaptive Evolution, and Elucidation of Six Novel Compounds for Schizophrenia Treatment by Targeting DAOA (G72) Isoforms

Table 2

Comparative docking analyses of selected drugs.

Proteins	Drugs	Gold score	Estimated free energy of binding (kcal/mol)		Ligand efficiency	Estimated inhibition constant, Ki (µM)	Final intermolecular energy (kcal/mol)
			AutoDock4	AutoDock-Vina
DAOA-82	Chlorpromazine	—	−5.31	−6.6	−0.25	127.64	−6.07
	Clozapine	30.72	−5.31	−7.3	−0.23	128.12	−5.35
	Galantamine	39.67	−5.36	−7.0	−0.27	118.72	−5.94
	Haloperidol	40.09	−4.78	−7.2	−0.18	316.13	−6.79
	Iloperidone	39.35	−4.35	−6.8	−0.14	648.62	−5.59
	Lamictal	32.04	−4.76	−6.6	−0.30	322.67	−5.36
	Memantine	31.41	−5.60	−6.3	−0.43	79.08	−5.96
	Modafinil	34.20	−5.32	−6.4	−0.28	126.95	−5.99
DAOA-125	Chlorpromazine	—	−4.59	−6.0	−0.22	490.91	−5.71
	Clozapine	43.56	−5.37	−7.1	−0.23	114.85	−5.49
	Galantamine	43.02	−5.17	−6.8	−0.26	162.31	−5.74
	Haloperidol	39.45	−4.96	−8.0	−0.19	231.55	−6.96
	Iloperidone	36.16	−6.22	−6.9	−0.20	27.74	−6.68
	Lamictal	33.15	−3.51	−6.7	−0.22	2.65	−4.06
	Memantine	20.02	−5.50	−6.0	−0.42	92.25	−5.87
	Modafinil	40.54	−5.43	−6.4	−0.29	104.74	−6.23
DAOA-126	Chlorpromazine	47.96	−5.97	−6.3	−0.28	41.28	−6.90
	Clozapine	43.00	−5.69	−7.4	−0.25	67.96	−5.68
	Galantamine	41.34	−6.22	−6.8	−0.31	27.74	−6.79
	Haloperidol	44.02	−5.91	−7.5	−0.23	46.66	−7.58
	Iloperidone	51.37	−6.31	−7.1	−0.20	32.29	−7.00
	Lamictal	38.52	−4.58	−6.6	−0.29	441.65	−5.16
	Memantine	35.74	−5.29	−6.3	−0.41	132.61	−5.65
	Modafinil	47.26	−5.45	−7.1	−0.29	101.50	−6.05
DAOA-153	Chlorpromazine	10.00	−6.06	−6.7	−0.29	36.42	−7.22
	Clozapine	6.64	−3.99	−8.1	−0.17	1.18	−4.96
	Galantamine	20.19	−3.45	−7.1	−0.17	2.96	−3.98
	Haloperidol	27.20	−6.57	−7.3	−0.25	15.15	−8.58
	Iloperidone	14.11	−4.55	−7.7	−0.19	1.18	−2.63
	Lamictal	39.37	−4.59	−7.3	−0.29	431.51	−5.20
	Memantine	10.00	−6.17	−6.0	−0.47	30.02	−6.53
	Modafinil	19.25	−5.77	−6.5	−0.30	59.98	−6.36