A novel 1,3-diphenyl-4-(N,N-dimethylimidodicarbonimidic diamide azo)-5-pyrazolone and its complexes were prepared and recognized using different techniques. The geometrical and nonlinear optical parameters of the ligand and its complexes were modeled theoretically using density functional theory (DFT) at the B3LYP level of theory employing the 6-311G** basis set for C-, H-, N-, and O-atoms and LANL2DZ basis set for the metal atoms. The electronic transitions were computed by time-dependent DFT (TD-DFT/PCM) with the B3LYP method using a 6-31G(d,p) basis set. The prepared free ligand's antibacterial activity and solid chelates were also experimentally evaluated against Gram-negative bacteria and Gram-positive bacteria. The molecular docking mechanism between the bacterially resistant complexes and their inhibited bacteria protein pocket receptors was carried out to determine the binding modes of these compounds at their active sites.

A novel 1,3-diphenyl-4-(N,N-dimethylimidodicarbonimidic diamide azo)-5-pyrazolone as a ligand, simplified as DNP, and its chelates were prepared. Characterization of the structures was performed based on several analytical and spectroscopic techniques. To support these studies, density functional theory (DFT) calculations were carried out by using the B3LYP level, B3LYP/6-311G** level for the free ligand, and B3LYP/6-311G**-LANL2DZ functional level for the solid chelates. The acquired results indicated that DFT calculations generally give compatible results with the experimental ones. Hyper conjugative interactions, molecular stability, bond strength, and intramolecular charge transfer were examined by applying natural bond orbital (NBO) analysis. Nonlinear optical properties of the obtained compounds were investigated by determining molecular polarizability (α), and hyperpolarizability (β) parameters provided a hint for the synthesized compounds' intriguing optical characteristics. The electronic structure of the ligand and its complexes were predicted using the time-dependent DFT (TD-DFT) method with a polarizable continuum model (PCM) exploiting the B3LYP approach combined with a 6-31G(d,p) basis set. The prepared compounds' antibacterial activity was experimentally verified utilizing the agar well diffusion method versus selected G + and G- bacteria. The molecular docking mechanism between the bacterially resistant chelates and their inhibited bacteria protein pocket receptors was carried out to determine the modes that these compounds bind to the protein's active sites.