Deliberate-Characterization for Ni(II)-Schiff Base Complexes: Promising In-Vitro Anticancer Feature that Matched MOE Docking-Approach

A novel series of Ni(II)-Schiff base complexes were synthesized from five hydrazide derivatives. All new synthesizes were fully characterized applying analytical and spectral techniques. 1:1 molar-ratio (M:L) was the main ratio isolated that represented by neutral bi-dentate mode of bonding. Square-planer configuration was the only structural formula proposed for all faintly-colored Ni(II) complexes. Such structural forms were supported by UV-Vis data as well as diamagnetic characteristic. All investigated compounds were configured to reach optimum forms by Gaussian09 program under RTD-B3LYP-FC method. Also, HyperChem (8.1) program was implemented towards Ni(II) complexes to extract QSAR parameters after energy-minimization. Fundamental data were obtained after computational execution, among that which offer a good expectation for Ni(II)-5c, Ni(II)-5d and Ni(II)-5e complexes in aimed application field (therapeutic). MOE-docking approach was considered for all Ni(II) complexes versus 3s7s protein, to signify inhibition-characteristic and rank that. The interaction parameters presented Ni(II)-5c, Ni(II)-5d and Ni(II)-5e complexes, as a best anti-tumor inhibitors, which exactly appeared in laboratory screening.