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Chelation Agent As Potential Target Antioxidant: DFT, Physicochemical Properties, Topological Analysis, and Molecular Docking Studies into Intramolecular Interactions

  • BIOPHYSICAL CHEMISTRY AND PHYSICAL AND CHEMICAL BIOLOGY
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Abstract

The electronic characterization of monomer and dimer molecule’s C6H6O4 was also calculated using the DFT (B3LYP/6311G++(d,p)) method. The calculated TDOS, HOMO, and LUMO were performed through intramolecular charge transfer to investigate the molecule’s stability. In dimethylsulfoxide (DMSO), the UV spectrum has been determined. According to Swiss-ADME, Aspergillus oryzae is not mutagenic or carcinogenic. Additionally calculated were the Mulliken charges, Fukui indices and MEP. Swiss-ADME was used to forecast predictions and significant descriptors of the compounds’ physicochemical characteristics. The intermolecular interactions were examined using topological analysis techniques like RDG and IRI. For the 1JNK Protein, Aspergillus oryzae has a binding affinity of –6.21.

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Funding

This research received no specific grant from any funding agency in the public, commercial, or not-for-profit sectors.

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Authors and Affiliations

  1. Department of Chemistry, Islamiah College (Autonomous), 635752, Vaniyambadi, Tamilnadu, India

    Attar Kubaib, Predhanekar Mohamed Imran, K. Anandaratchagan, M. Selvakumaran, S. Sulthanudeen & S. Sanjeev

  2. Department of Physics, Islamiah College (Autonomous), 635752, Vaniyambadi, Tamilnadu, India

    A. Aathif Basha

Authors
  1. Attar Kubaib
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  2. Predhanekar Mohamed Imran
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  3. K. Anandaratchagan
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  4. M. Selvakumaran
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  5. S. Sulthanudeen
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  6. S. Sanjeev
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Contributions

Attar Kubaib: conceptualization, methodology, validation, data curation, writing–original draft. Predhanekar Mohamed Imran: supervisor, formal analysis, software. K. Anandaratchagan: investigation, visualization, resource. M. Selvakumaran: writing–review and editing. S. Sulthanudeen: investigation. S. Sanjeev: visualization. A. Aathif Basha: resource.

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Correspondence to Attar Kubaib, Predhanekar Mohamed Imran or K. Anandaratchagan.

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The authors declare that they have no conflicts of interest.

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Kubaib, A., Imran, P.M., Anandaratchagan, K. et al. Chelation Agent As Potential Target Antioxidant: DFT, Physicochemical Properties, Topological Analysis, and Molecular Docking Studies into Intramolecular Interactions. Russ. J. Phys. Chem. 97, 2884–2893 (2023). https://doi.org/10.1134/S0036024423120038

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