Details

Autor(en) / Beteiligte

• Mohammad Azam
• Barik, Soumya R.
• Mohapatra, Pranab K.
• Kumar, Manjeet
• Ansari, Azaj
• Mohapatra, Ranjan K.
• Trzesowska-Kruszynska, Agata
• Al-Resayes, Saud I.

Titel

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

Ist Teil von

• Russian journal of inorganic chemistry, 2023-08, Vol.68 (8), p.1005-1012

Ort / Verlag

Moscow: Pleiades Publishing

Erscheinungsjahr

2023

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.