A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants

A novel binuclear salen-Zn(II) complex has been prepared and structurally investigated by single-crystal X-ray crystallography, which reveals a distorted tetragonal pyramidal environment around one zinc atom and distorted tetrahedral geometry surrounding the second zinc atom. In order to further understand the structural aspects of the complex, additional research into its structure has been conducted using theoretical methods, such as DFT and TD-DFT. Furthermore, Hirschfeld surface analysis has been used to obtain quantitative descriptions of intermolecular interactions in molecules. A comparative molecular docking investigation for the title binuclear Zn(II) complex has been explored against the SARS-CoV-2 S-Delta (PDB ID: 7V8B) and the SARS-CoV-2 Omicron (PDB ID: 7T9K) variants, and the results indicated that the Omicron variation had higher energy for stabilization.

Automated summary

A novel binuclear salen-Zn(II) complex with distorted tetragonal pyramidal and tetrahedral geometries has been structurally investigated using single-crystal X-ray crystallography. The complex has been further studied using theoretical methods and Hirschfeld surface analysis. Molecular docking analysis against SARS-CoV-2 S-Delta and Omicron variants showed that the Omicron variation had a higher energy for stabilization.