TABLE 4.

DNA docking results ± SD for (1), (2), free ligands, and the anticancer drugs to DNA (kcal mol⁻¹)

	(1)	(2)	(SB)	(BTZ)	Cyclophosphamide	Doxorubicin	5‐FU
Estimated free binding energy[ a ]	−10.10 ± 0.01	−8.39 ± 0.01	−7.95 ± 0.14	−6.37 ± 0.01	−4.66 ± 0.18	−10.90 ± 0.06	−7.00 ± 0.01
Final intermolecular energy	−11.29 ± 0.01	−9.29 ± 0.01	−9.74 ± 0.14	−6.66 ± 0.01	−6.57 ± 0.09	−14.18 ± 0.05	−7.60 ± 0.01
vdW + Hbond + desolve energy	−9.10 ± 0.01	−6.53 ± 0.01	−6.67 ± 0.31	−6.64 ± 0.01	−6.33 ± 0.19	−11.77 ± 0.27	−2.22 ± 0.01
Electrostatic energy	−2.19 ± 0.01	−2.75 ± 0.01	−3.07 ± 0.46	−0.02 ± 0.01	−0.12 ± 0.01	−2.41 ± 0.30	−5.38 ± 0.01
Final total internal energy	−1.27 ± 0.02	−1.36 ± 0.01	−0.97 ± 0.45	−0.21 ± 0.01	−0.64 ± 0.18	−3.71 ± 0.15	0.49 ± 0.01
Torsional free energy	1.19 ± 0.01	0.89 ± 0.01	1.79 ± 0.01	0.3 ± 0.01	1.79 ± 0.01	3.28 ± 0.01	0.6 ± 0.01
Unbound system's energy	−1.27 ± 0.02	−1.36 ± 0.01	−0.97 ± 0.45	−0.21 ± 0.01	−0.64 ± 0.18	−3.71 ± 0.15	0.49 ± 0.01

Abbreviation: 5‐FU, 5‐fluorouracil.

^a ΔG _binding = ΔG _{vdW + hb + desolve} + ΔG _elec + ΔG _total + ΔG _tor − ΔG _unb.