Molecular Docking, HOMO-LUMO, Quantum Chemical Computation and Bioactivity Analysis of vic-Dioxim Derivatives Bearing Hydrazone Group Ligand and Their NiII and CuII Complexes

Molecular docking process was performed to investigate the interactions between synthesized compounds and human epidermal growth factor protein kinase domain EGFR (PDB ID:1M17) cyclin-dependent kinase-2 CDK2 ID:3IG7) proteins. HOMO LUMO orbital energy analysis, quantum chemical calculations were made bioactivity parameters of evaluated. NiII CuII complexes L1H2 L2H2 L3H2, ligands showed higher binding affinity CDK2. Especially, [Cu(L1H)2] [Cu(L2H)2] can be suggested as hit against EGFR, respectively. These supported by inhibition constant values which lowest when compared others. had metal complexes. Also, complex a high value EGFR. [Ni(L2H)2] with highest LE FQ these found in recommended range. Furthermore, [Cu(L3H)2] an acceptable however its out Besides, potent sufficient electrophile ability (acceptor) among other compounds. In conclusion, may suitable for further analysis anti-cancer drug development low toxic targeted properties.