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

Abstract

Herein, we describe the synthesis and characterization of a mononuclear Ni complex, [Ni(mdeaH₂)₂](PhCO₂)₂ (1; mdeaH2 = N-methyldiethanolamine, PhCO₂ = 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.

Keywords:

• Mononuclear Ni complex
• antiferromagnetic interactions
• Hirshfeld surface analysis
• molecular docking

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Acknowledgements

The author G. Abbas acknowledges Prof. Annie K. Powell for providing the lab facilities at KIT, Karlsruhe, Germany, and further extension of studies funded by George Forster Fellowship by Alexander von Humboldt Foundation Germany.

Disclosure statement

No potential conflict of interest was reported by the author(s).