Abstract
Synthesis for new pyrazolin derivatives, which oriented for coordination with Cr(III) ion then all new synthesizes were characterized with reliable techniques. Octahedral geometry was the only form suggested from bi-negative tetra-dentate mode of bonding within bi-nuclear complexes. Such offering is based on analytical and spectral tools (IR, UV-Vis and MS). TGA confirms and discriminates water molecules profiles with relative to coordination sphere. Practical and computational XRD patterns appeared having high extent of similarity attributing to nano-crystalline particulate sizes. Hirshfeld surface properties and the efficiency of molecular-contact in crystal-packing, were obtained upon Crystal explorer 3.1 software beside VESTA package. Some physical indices were estimated based on frontier energy gaps over optimized structures upon Gauss-view software. Computational simulation approach was implemented to monitor changes on cancer cell proteins after treatment by new Cr(III) complexes, for assessment. Promising antitumor activity might be expected for Cr(III)-L-4, Cr(III)-L-3 and Cr(III)-L-2 complexes, based on exported interaction parameters. It is worthy to note that, in-vitro assay reflects an excellent cytotoxicity recorded for such three complexes, in excellent harmony with simulation suggestions.