Table 2. Binding parameters obtained from experimental and theoretical studies at pH 7.4 and T = 309.5K.

Experimental						Theoretical
Cyclic Voltammetric				UV-Vis spectroscopic		Molecular docking
complexes	Kb/M1×105	-ΔG/kJmol-1	Binding site size (s)/bp	Kb/M-1×105	-ΔG/kJmol-1	Kb/M-1×105	-ΔG/kJmol-1
Binary complexes
AA–DNA	0.034	20.92	2.00	0.02	19.55	0.006	16.46
DXH–DNA	5.00	33.76	1.60	0.17	25.06	3.55	32.88
EpiDXH–DNA	0.11	23.94	1.31	0.14	24.56	0.43	27.45
DNR–DNA	17.2	36.94	1.51	11.80	63.90	42.81	39.29
Binary complexes
DXH–AA	0.0076	17.06	----------	0.017	19.14	0.064	21.71
EpiDXH–AA	0.006	16.46	-----------	0.016	18.98	0.064	21.71
DNR–AA	0.00089	11.55	----------	0.028	20.42	0.047	20.94
Route–1 Tert. complexes
DXH–AA–DNA	200.0	43.25	2.72	8.72	35.19	7.31	34.74
EpiDXH–AA–DNA	3.99	33.18	1.55	5.50	34.01	5.93	34.20
DNR–AA-DNA	31.91	38.53	2.00	23.23	31.40	24.61	37.86
Route–2 Tert. complexes
DXH–DNA–AA	30.0	38.37	0.81	1.36	30.41	2.73	32.20
EpiDXH–DNA–AA	1.21	30.11	0.55	2.49	31.97	1.54	30.73
DNR–DNA–AA	2.31	31.779	1.00	0.23	25.84	4.61	33.55