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

Table 5

Comparative docking analyses of top 20 novel molecules.

Compounds	AutoDock4 (kcal/mol)	Compounds	AutoDock Vina (kcal/mol)	Compounds	Gold score
DAOA-82
SA-1	−6.78	SA-1	−7	SA-1	43.782
SA-3	−6.09	SA-3	−7.5	SA-3	45.486
SA-11	−5.78	SA-106	−6.8	SA-11	45.886
SA-13	−5.91	SA-7	−6.8	SA-13	44.095
SA-15	−5.94	SA-11	−6.9	SA-15	42.513
SA-18	−5.78	SA-13	−6.9	SA-18	50.658
SA-28	−5.78	SA-14	−7.2	SA-19	44.565
SA-30	−5.88	SA-18	−6.8	SA-39	45.887
SA-32	−6.46	SA-19	−6.8	SA-32	47.897
SA-33	−5.75	SA-39	−6.9	SA-33	47.920
SA-106	−5.73	SA-47	−7.3	SA-106	43.007
SA-110	−7.17	SA-49	7.7	SA-110	42.233
SA-111	−6.19	SA-68	−7.0	SA-111	43.603
SA-68	−6.06	SA-70	−6.8	SA-68	41.574
SA-70	−6.67	SA-77	−7.1	SA-70	40.899
SA-14	−5.48	SA-78	−7.8	SA-49	42.105
SA-19	−5.19	SA-110	−6.8	SA-77	45.099
		SA-111	−6.6	SA-14	43.535
DAOA-125
SA-1	−7.87	SA-1	−8.8	SA-46	48.981
SA-3	−7.0	SA-3	−8.6	SA-5	46.684
SA-11	−6.48	SA-24	−7.3	SA-24	45.995
SA-63	−6.72	SA-7	−7.7	SA-3	43.184
SA-15	−6.14	SA-46	−8.4	SA-76	41.242
SA-18	−6.68	SA-49	−7.8	SA-46	48.981
SA-20	−6.97	SA-50	−8.4	SA-50	36.838
SA-61	−6.81	SA-68	−7.4	SA-1	38.631
SA-68	−6.95	SA-69	−7.5	SA-59	38.316
SA-69	−7.03	SA-83	−7.5	SA-103	37.983
SA-70	−6.98	SA-84	−7.5	SA-11	25.760
SA-73	−6.85	SA-110	−7.2	SA-68	17.444
SA-110	−7.36	SA-111	−7.0	SA-69	20.890
SA-111	−7.55	SA-14	−7.0	SA-70	34.905
SA-14	−5.75	SA-6	−7.3	SA-73	37.074
SA-6	−6.15	SA-11	−7.0	SA-110	29.620
				SA-111	31.280
				SA-24	45.995
DAOA-126
SA-1	−8.5	SA-1	−7.6	SA-45	62.790
SA-3	−6.91	SA-3	−8.3	SA-12	62.569
SA-11	−8.25	SA-49	−7.5	SA-75	62.168
SA-13	−7.1	SA-7	−7.5	SA-66	62.144
SA-50	−8.04	SA-11	−7.0	SA-10	61.558
SA-17	−7.02	SA-13	−7.1	SA-25	61.540
SA-2	−7.25	SA-46	−8.0	SA-8	61.379
SA-66	−7.90	SA-50	−8.0	SA-101	60.784
SA-22	−7.15	SA-51	−7.6	SA-96	60.553
SA-46	−7.9	SA-84	−7.0	SA-98	59.892
SA-49	−7.63	SA-2	−6.6	SA-1	50.328
SA-51	−7.13	SA-68	−7.4	SA-3	48.548
SA-110	−7.64	SA-69	−7.4	SA-11	43.005
SA-84	−7.47	SA-22	−6.8	SA-13	53.439
SA-68	−7.74	SA-82	−7.6	SA-68	47.778
SA-69	−7.85	SA-111	−7.1	SA-111	50.681
SA-82	−8.67	SA-110	−6.6	SA-70	49.059
SA-83	−8.26	SA-66	−7.7	SA-110	48.647
SA-111	−8.13	SA-82	−7.6	SA-66	62.144
DAOA-153
SA-1	−7.21	SA-1	−8.1	SA-71	62.740
SA-3	−6.85	SA-3	−8.4	SA-49	59.386
SA-11	−6.71	SA-19	−7.5	SA-12	59.242
SA-22	−6.74	SA-7	−8.0	SA-74	58.613
SA-29	−6.31	SA-46	−8.4	SA-29	55.499
SA-46	−6.73	SA-50	−8.3	SA-101	55.344
SA-111	−6.68	SA-68	−7.4	SA-61	55.117
SA-68	−5.68	SA-69	−7.2	SA-66	54.287
SA-19	−5.89	SA-110	−7.0	SA-73	53.998
		SA-111	−7.1	SA-80	53.528
		SA-29	−7.0	SA-1	18.956
		SA-61	−7.3	SA-3	45.531
		SA-11	−6.8	SA-11	41.525
				SA-29	55.499
				SA-68	40.810
				SA-111	22.749
				SA-70	35.919
				SA-110	52.855
				SA-61	55.117