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 und...

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Bibliographic Details
Published in:Russian journal of inorganic chemistry 2023-08, Vol.68 (8), p.1005-1012
Main Authors: Mohammad Azam, Barik, Soumya R., Mohapatra, Pranab K., Kumar, Manjeet, Ansari, Azaj, Mohapatra, Ranjan K., Trzesowska-Kruszynska, Agata, Al-Resayes, Saud I.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Coordination Compounds
Crystallography
Inorganic Chemistry
Molecular docking
Single crystals
Structural analysis
Surface analysis (chemical)
Zinc
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Summary: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.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023623600740