Oxoperoxovanadium Complexes of Hetero Ligands: X-Ray Crystal Structure, Density Functional Theory, and Investigations on DNA/BSA Interactions, Cytotoxic, and Molecular Docking Studies

Table 6

The binding (∆G_BE) and intermolecular energies (∆G_intermol) of complexes 1 and 2 with DNA.

Parameter (kcal/mol)	Complex 1	Complex 2
Binding energy	−7.35	−7.00
Intermolecular energy	−7.65	−7.90
Vdw_hd	−7.51	−6.81
Electrostatic energy	−0.31	−1.09
Total internal energy	−0.61	−0.94
Torsional energy	+0.30	+0.89

All the energies are reported in kcal/mol.