Abstract
New pyrazole derivatives were synthesized and elucidated by available techniques to indicate their chemical formula. Then such derivatives were used to prepare new VO(II) complexes, based on their known biological history. Also, these complexes were fully analyzed analytical and spectral techniques to estimate their formulae. Accordingly, both of 1 : 2 and 1 : 1 molar ratios (M : L) were obtained. IR spectral data, represent basically neutral bidentate mode of bonding for the ligands towards VO(II) ion. Consequently, electronic transition (UV-Vis) and paramagnetic resonance (EPR) spectra reveal parameters lead to establish structural forms which appeared as square-pyramidal or octahedral configuration. X-ray diffraction patterns (XRD) exhibited excellent crystallinity with nanometer particle sizes of solid complexes. Advanced conformational programs (Gaussian 09 & HyperChem 8.1) were used for geometry optimization and calculating essential indexes to assess some physical properties. A distinguish simulation was obtained to know behavior of complexes towards two breast-cancer cell proteins (5nwh & 5nqr) that responsible for tumor growth. Moreover, in-vitro assay, represents influential toxicity of new complexes against breast cancer cell, which superior doxorubicin itself. High compatibility between in-vitro and in-silico outcomes, gives credibility and confidence of results which appeared promising.