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

The electronic characterization of monomer and dimer molecule’s C 6 H 6 O 4 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),...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2023-12, Vol.97 (12), p.2884-2893
Main Authors: Kubaib, Attar, Imran, Predhanekar Mohamed, Anandaratchagan, K., Selvakumaran, M., Sulthanudeen, S., Sanjeev, S., Basha, A. Aathif
Format: Article
Language:English
Subjects:
Biophysical Chemistry and Physical and Chemical Biology
Carcinogens
Charge transfer
Chelation
Chemistry
Chemistry and Materials Science
Mathematical analysis
Molecular docking
Molecular orbitals
Physical Chemistry
Topology
Ultraviolet spectra
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Summary:The electronic characterization of monomer and dimer molecule’s C 6 H 6 O 4 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.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024423120038