Synthesis, Characterization, Molecular Docking, and in Vitro Antidiabetic Activity Studies of New and Highly Selective Methoxy-Substituted Benzimidazole

The benzimidazole-based new therapeutic agent has been efficiently synthesized using one pot condensation-cyclization reaction method involving 1,2-phenylenediamine, and benzaldehyde under mild condition and characterized by different analytical tools such as NMR, Mass, and FTIR spectroscopy. This c...

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Bibliographic Details
Published in:Journal of structural chemistry 2023-11, Vol.64 (11), p.2063-2081
Main Authors: Athimoolam, T., Devaraj Stephen, L., Gunasekaran, B., Krishnamurthi, J.
Format: Article
Language:English
Subjects:
Antidiabetics
Atomic
Atomic/Molecular Structure and Spectra
Benzaldehyde
Charge distribution
Chemical synthesis
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Molecular
Molecular docking
Molecular orbitals
Molecular structure
NMR
Nuclear magnetic resonance
Optical and Plasma Physics
Pharmacology
Phenylenediamine
Physical Chemistry
Proteins
Single crystals
Solid State Physics
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Summary:The benzimidazole-based new therapeutic agent has been efficiently synthesized using one pot condensation-cyclization reaction method involving 1,2-phenylenediamine, and benzaldehyde under mild condition and characterized by different analytical tools such as NMR, Mass, and FTIR spectroscopy. This compound has employed a protein inhibition assay for the in vitro antidiabetic and anti-inflammation activity. The obtained data are compared with standard drug molecules. This activity has been correlated with molecular docking studies with three protein molecules for diabetes and inflammations. The structure of the compound was confirmed by the single-crystal XRD method. In addition, the theoretical method is also used as supporting data for its activity towards diabetic and inflammatory activity. The FMO, MEP, and Mulliken charge distribution have been made using DFT analysis, and various reactive parameters are calculated using HOMO and LUMO. The benzimidazole-based TBTPBI has experimented with antidiabetic and anti-inflammatory activity in vitro manner using protein inhibition and denature techniques. A perfect correlation was found between DFT and the biological screening of TBTPBI with less binding energies and higher inhibition constants values.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476623110045