In Silico and DFT Analysis of a vic-Dioxime Ligand Bearing a Hydrazone Moiety and Its Zinc(II) Complex

It is aimed to investigate the effects of the vic-dioxime compound and Zn(II) complex bearing the hydrazone group on breast cancer and various receptor tyrosine kinases (RTKs) by molecular docking method and to investigate their structures in terms of bioactivity and quantum chemistry. vic-dioxime compound carrying hydrazone group and its Zn(II) complex were synthesized. Density functional theory method was used for determining the structures of the molecules in terms of quantum chemical calculations and for analysing the molecular electrostatic potential and frontier molecular orbitals. For in silico investigation, molecular docking analysis was performed to analyse the inhibitory effects of the compounds against EGFR, VEGFR-2 and IGFR RTKs and ADME bioactivity properties were evaluated. The molecular docking results revealed that especially Zn(II) complex has a high binding affinity against RTKs. Both of the compounds’ drug similarity properties conformed the Lipinski’s rule of five. Zn(II) complex has the highest ionization energy and ω value which corresponds to have higher capacity of electron donation and a great electrophilicity, respectively. In light of the results of this study, it is suggested that compounds based on the hydrazone group carrying vic-dioxime can be used as powerful compounds in new anti-breast cancer drug design studies.