Zn(II), Cd(II), and Hg(II) complexes with aminoquinoline ligands: structural insights, hirschfeld surface analyses, and molecular docking studies

A series of complexes, labeled as 1, 2, and 3, representing [Zn(aq)2Cl2], [Cd(aq)2I2], and [Hg(aq)2Cl2], respectively, was reported. Their structures were characterized using elemental analysis and IR spectroscopy. The degradation of the complexes was investigated using the TGA analyses. Hirschfeld surface analysis was used to explore intermolecular interactions within complexes 1 and 2. DFT studies were also conducted to gain a deeper insight into the structural properties of the complexes. Additionally, Molecular docking studies assessed their interactions with the main protease of SARS-CoV-2 (Mpro) and the human ACE2 receptor. The results indicate that these complexes have strong binding affinities. KEY WORDS: Aminoquinoline, IR spectroscopy, HS analysis, DFT studies Bull. Chem. Soc. Ethiop. 2026, 40(5), 993-1005 DOI: https://dx.doi.org/10.4314/bcse.v40i5.4