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

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Abstract

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.

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Funding

The authors acknowledge the financial support through the Researchers Supporting Project number (RSP2023R147), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Chemistry, College of Science, King Saud University, 11451, PO BOX 2455 Riyadh, Saudi Arabia

    Mohammad Azam & Saud I. Al-Resayes

  2. Department of Chemistry, C. V. Raman Global University, 752054, Bidyanagar, Mahura, Janla, Bhubaneswar, Odisha, India

    Soumya R. Barik & Pranab K. Mohapatra

  3. Department of Chemistry, Central University of Haryana, 123031, Mahendergarh, Haryana, India

    Manjeet Kumar & Azaj Ansari

  4. Department of Chemistry, Government College of Engineering, 758002, Keonjhar, Odisha, India

    Ranjan K. Mohapatra

  5. Institute of General and Ecological Chemistry, Lodz University of Technology, 90-924, Lodz, Poland

    Agata Trzesowska-Kruszynska

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  1. Mohammad Azam
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  2. Soumya R. Barik
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  3. Pranab K. Mohapatra
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Corresponding authors

Correspondence to Mohammad Azam, Pranab K. Mohapatra or Ranjan K. Mohapatra.

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CONFLICT OF INTEREST

The authors declare that they have no conflicts of interest.

AUTHOR CONTRIBUTION

MA, Designed the experiment; SRB, synthesis; PKM, docking AA & MK, DFT; RKM; Writing and reviewing; SIR, reviewing; RK, Reviewing and editing; ATK, Reviewing and editing.

Supplementary Information

Supporting information includes X-ray crystallography details (Tables S1–S4) and Hirschfeld surfaces (Table S1). CCDC 905280 contains all data related to the crystal.

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Mohammad Azam, Barik, S.R., Mohapatra, P.K. et al. A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants. Russ. J. Inorg. Chem. 68, 1005–1012 (2023). https://doi.org/10.1134/S0036023623600740

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