New (2Z)-1-(2,4-dinitrophenyl)-2-[(2E)-3-(2-nitrophenyl)prop-2-en-1-ylidene]hydrazine and its V(II) and Ni(II) complexes: synthesis, characterization and in silico sars-CoV-2 inhibition studies

Hydrazones are an important family of compounds with an azomethine proton (-NHN=CH-), which have been reported to possess high biological activity such as antioxidants, anti-consultants, analgesics, antimicrobial, anti-protozoals, anti-parasitic, anti-platelets, cardio-protective, anti-diabetic, anti-HIV and anti-helminthic. This research was aimed at synthesizing a new aniline hydrazone and its V(II) and Ni(II) complexes, and in silico SARS-CoV-2 inhibition studies. The (2Z)-1-(2,4-dinitrophenyl)-2-[(2E)-3-(2-nitrophenyl)prop-2-en-1-ylidene]hydrazine (DNEAA) was synthesized by the reaction of 2,4-dinitrophenylhydrazine and 3-(2-nitrophenyl)prop-2-enal. DNEAA and its V(II) and Ni(II) complexes were synthesized and characterized by UV-visible, FTIR, and NMR spectroscopy. Molecular docking was performed using Auto Dock Vina software. Spectroscopic analysis suggested that DNEAA coordinated with the metal ions through azomethine nitrogen, NH, two NO2 and two Cl-. An octahedral geometry was proposed for the metal complexes. The ability of DNEAA to chelate V(II) and Ni(II) is hereby assured. Molecular docking results gave binding energies >9.5 kcal/mol. Following these findings, it is recommended that biological studies and preclinical and clinical trials against SARS-CoV-2 protease be carried out. Bull. Chem. Soc. Ethiop. 2025, 39(4), 673-686. DOI: https://dx.doi.org/10.4314/bcse.v39i4.6