Green Synthesis for 3-(2-Benzoylhydrazono)-N-(pyridin-2-yl)butanamide Complexes: Spectral, Analytical, Modelling, MOE Docking and Biological Studies

Applying ball-milling green synthesis strategy process, Hg(II), Cd(II), Cu(II), Co(II) and Ni(II) complexes, were prepared for 3-(2-benzoylhydrazono)- N -(pyridin-2-yl)butanamide (H 2 BHAH) ligand. All synthesized complexes were characterized using, analytical, spectral and conformational techniques. Octahedral geometry was proposed for all complexes, which mainly based on electronic spectral-data and magnetic moments. TGA was performed for Cu(II) and Ni(II) complexes to elucidate the chemical formula. Also, Coats–Redfern method was utilized to calculate thermodynamic parameters for all degradation stages, to assert on nonspontaneous kinetic behavior of metal–ligand bonds. XRD study was executed for three complexes to assure on their discriminated purity. Material studio program was used to build the best atomic-skeletons for all investigated complexes by DFT method. Significant physical parameters were also calculated by using standard equations. Using MOE module (Vs. 2015), the docking process was executed towards three essential proteins (1bqb, 1p6f and 4cl7). This aims to predicate a suitable view towards the biological feature of new synthesized complexes, to strengthen in vitro study. Antimicrobial, antioxidant and cytotoxic activities of H 2 BHAH and its complexes were examined, to raise the value of new synthesis.