Table 9 Results of docking interactions to DNA of the ligand, DBAPB, and its Cu(II) complex 5.
Compound | Docking score S (kcal/mol) | DNA Base | Interacting groups | Type of interaction | H-bond length (Å) |
|---|---|---|---|---|---|
Ligand, DBAPB | − 7.9549 | DG-A4 DT-A7 DT-B20 DC-B21 DG-B22 | NH2 OH (phenolic) CH2 O = C-O O = C-O | H-bond (acceptor) H-bond (donor) H-bond (donor) H-bond (acceptor) H-bond (acceptor) | 3.12 2.80 3.18 3.49 4.08 |
Cu(II) complex 5 | − 6.8852 | DG-A10 DG-A10 DG-A10 DG-A10 DG-A10 DG-B16 DT-B19 DT-B19 | NH2 O = C-O N azomethine (C = N) H2O O = C-O H2O H2O | H-bond (acceptor) H-bond (acceptor) H-bond (acceptor) H-bond (donor) H-bond (donor) H-bond (acceptor) H-bond (donor) H-bond (acceptor) | 3.26 3.10 3.81 2.89 2.85 3.33 2.86 3.46 |
