Synthesis, magnetic, Hirshfeld, and molecular docking investigations of a mononuclear Ni(II) complex with N-methyldiethanolamine

Herein, we describe the synthesis and characterization of a mononuclear Ni complex, [Ni(mdeaH$_2)_2$](PhCO$_2)_2$ (1; mdeaH2 ¼ N-methyldiethanolamine, PhCO$_2$ = benzoate). The mononuclear Ni complex was characterized by FT-IR, UV-Vis, single-crystal X-ray diffraction, and its phase purity was confirmed by powder X-ray diffraction (PXRD). Magnetic data revealed antiferromagnetic interactions. Intermolecular interactions in the solid state were investigated by Hirshfeld surface analysis. Moreover, an assessment of potential inhibitory effects of this complex against rabies, rotavirus, and SARS CoV-2 was performed by a molecular docking study that suggests 1 has a strong affinity for three proteins, 6TOU, 7ZFM, and 7WC0, from the Protein Data Bank.