Nickel(II) complex of p-tolylglyoxime: structural investigations, ADMET predictions, <i>in-silico</i> DNA and HSA binding assessments

In this study, we report the synthesis and characterization of a nickel(II) complex of <i>p</i>-tolylglyoxime. Its molecular structure was elucidated using FTIR, ¹H NMR, elemental analysis, MALDI-TOF-MS, and single crystal X-ray diffraction (XRD). It was found that the complex crystallizes in the triclinic crystal system, space group <i>P–1</i>. In the crystal structure, intermolecular O—H···O, O—H···N and bifurcated C—H···O hydrogen bonds link the molecules into a three-dimensional network. Hirshfeld surface analysis revealed that the most significant contributions to the crystal packing arise from H … H (44.4%), H … O/O … H (20.1%) and H … C/C … H (16.6%) interactions, with hydrogen bonding and van der Waals interactions playing dominant roles. Crystal void analysis confirmed the absence of large cavities within structure. The assessment of the electrostatic, dispersion and total energy frameworks demonstrated that stabilization is dominated by dispersion energy contribution. The binding mode of complex was investigated through molecular docking studies with DNA and human serum albumin (HSA), revealing that the Ni(II) complex interacts with DNA <i>via</i> intercalation and binds to subdomain IB of HSA. Finally, an ADMET (Absorption, distribution, metabolism, excretion, and toxicity) study indicated that the pharmacokinetic properties of the complex are comparable to those of cisplatin.