The Anticancer Activities of Some Nitrogen Donor Ligands Containing bis-Pyrazole, Bipyridine, and Phenanthroline Moiety Using Docking Methods

Table 4

The molecular properties of the modelled ligands.

	Energy	Zero energy	Thermal energy	Enthalpy	Gibbs free energy	CV	Entropy	HOMO	LUMO	Gap	Pol	Pol W	Hyp (esu)	Dipole
1	−226.22	−225.88	−225.88	−225.88	−225.91	13.89	65.46	−0.26	0.00	668.85	18.37	47.89	0.86	2.42
2	−304.87	−304.36	−304.35	−304.35	−304.39	26.38	85.47	−0.24	0.00	446.54	31.27	74.42	2.94	2.61
3	−603.38	−602.65	−602.64	−602.64	−602.68	34.79	98.26	−0.30	−0.09	563.27	42.55	92.52	1.84	3.55
4	−457.29	−456.58	−456.57	−456.57	−456.61	33.90	92.59	−0.22	−0.03	618.28	59.15	124.37	0.34	2.49
5	−490.54	−489.82	−489.81	−489.81	−489.85	33.65	96.73	−0.26	−0.02	622.64	106.83	109.44	1.69	3.58
6	−647.83	−646.77	−646.76	−646.76	−646.82	58.31	129.10	−0.23	−0.01	588.78	157.70	162.68	1.36	4.02
7	−1244.83	−1243.32	−1243.30	−1243.30	−1243.38	76.24	160.36	−0.30	−0.10	519.29	187.11	196.10	1.31	3.42
8	−952.69	−951.21	−951.20	−951.20	−951.27	73.73	150.85	−0.22	−0.04	473.61	265.57	273.88	2.71	3.21
9	−679.11	−678.19	−678.18	−678.18	−678.23	43.92	112.07	−0.26	−0.05	545.07	125.02	129.47	2.40	2.76
10	−836.40	−835.14	−835.12	−835.12	−835.19	68.58	141.09	−0.24	−0.05	503.87	175.52	182.12	2.47	3.59
11	−1141.26	−1139.59	−1139.57	−1139.57	−1139.65	84.04	166.49	−0.23	−0.06	447.56	284.93	296.55	4.19	2.35
12	−698.33	−697.32	−697.31	−697.31	−697.36	48.10	112.13	−0.24	−0.06	485.39	173.62	179.84	7.91	5.16
13	−886.90	−885.70	−885.68	−885.68	−885.74	58.91	129.78	−0.25	−0.10	411.44	196.81	205.34	11.21	3.21
14	−855.62	−854.28	−854.26	−854.26	−854.33	72.66	145.44	−0.23	−0.05	470.74	224.31	233.64	10.05	5.19
15	−1452.64	−1450.85	−1450.82	−1450.82	−1450.91	90.34	178.55	−0.27	−0.10	457.20	253.91	267.46	2.99	4.66
16	−495.41	−494.64	−494.63	−494.63	−494.67	35.89	94.59	−0.25	−0.06	502.88	133.18	136.67	0.48	3.24
17	−574.05	−573.11	−573.10	−573.10	−573.16	48.23	115.27	−0.24	−0.05	500.41	160.72	166.03	0.49	3.99
18	−872.57	−871.41	−871.39	−871.39	−871.45	54.72	120.56	−0.26	−0.10	428.47	177.26	184.39	1.61	2.67
19	−571.64	−570.77	−570.76	−570.76	−570.81	40.19	95.76	−0.24	−0.07	452.54	161.52	165.31	0.35	3.43
20	−650.29	−649.25	−649.24	−649.24	−649.29	52.75	116.19	−0.23	−0.06	500.97	191.88	197.84	3.40	2.30
21	−948.80	−947.54	−947.52	−947.52	−947.58	61.06	128.51	−0.26	−0.10	407.98	210.05	218.27	6.48	6.06