Green Synthesis Strategy for New Schiff‐Base Complexes: Characterization, Conductometry, In Vitro Assay Confirmed by In Silico Approach

Abstract Proceeding from the view concerning the environmental safety, the green synthesis approach was implemented in this study to synthesize new Schiff base complexes. All compounds were characterized by spectroscopic, analytical and theoretical techniques. Octahedral configuration was proposed for all complexes except Pd(II) one which has square‐planer geometry. The ligand coordinated towards metal ions through bi‐dentate or tri‐dentate in mono‐negative or neutral state. DFT method in material studio package, was used to optimize structural forms for most compounds. Conductometric titrations were carried out for Cu(II) and Ni(II) ions to estimate association and formation constants in solutions at presence or absence of H 2 L ligand. Hirshfeld surface properties were estimated by using Crystal explorer 3.1 program. The data proposed well molecular packing in crystal systems of Pd(II) and Co(II) complexes. Drug‐likeness study as well as MOE‐docking simulation were done to put an expectation for biological efficiency, which point to the priority of the ligand and its Pd(II) and Zn(II) complexes. Prolonged biological screening was made to evaluate the effectiveness of all new compounds in comparing to standard drugs. The ligand and its Zn(II) complex were the most effective compounds towards variable microbes, free radical producers and colorectal carcinoma cells lines.