Krishnamoorthy Bellie Sundaram (2025) A Catalyst free - green synthesis of novel benzylindenoquinoxaline compounds containing 1,2-diketone moiety: geometrical, electronic structural studies and biological activities. A Catalyst free - green synthesis of novel benzylindenoquinoxaline compounds containing 1,2-diketone moiety: geometrical, electronic structural studies and biological.

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Abstract

Benzoyl indenoquinoxalines (BIQ) were synthesized by the cyclocondensation
method of 3,4-diaminobenzophenone with 1,2-diketone derivatives in the presence of ethanol
at room temperature. The reaction protocol is very simple that avoids toxic solvents and
catalysts, resulting in a more environmental friendly synthetic method. Using this method,
quinoxaline derivatives as biologically potent molecules are formed with excellent yields in
shorter reaction times. Benzyl indenoqunioxalines synthesized were characterized by using
FT-IR, NMR, and Mass spectral studies. The molecular structures of two selected benzyl
indenoqunioxalines were also confirmed by the single crystal X-ray diffraction method.
Moreover, molecular docking studies of these compounds showed more effective binding
with human epidermal growth factor receptor tyrosine kinase (4HJO). Theoretical
calculations at the DFT (BP86/Def2-TZVP) level supported the experimental findings. The
reactivity of the quinoxaline compounds was examined using the global reactivity descriptors
and the frontier molecules orbitals (FMOs). The antimicrobial activities of the synthesized
quinoxaline compounds against bacterial species such as Staphylococcus aureus, Escherichia
coli and Klebsiella pneumoniae in different concentrations reveal notable responses
depending on the strain and the concentration of the compounds examined.
This preprint research paper has not been peer reviewed. Electronic copy available at: https://ssrn.com/abstract=5196564
Prepri

Item Type: Article
Uncontrolled Keywords: Benzyl indenoquinoxaline derivatives; Single crystal-XRD, Antibacterial activity; Density functional theory; Molecular docking
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Mr Team Mosys
Date Deposited: 22 May 2025 08:54
Last Modified: 22 May 2025 08:54
URI: https://ir.psgcas.ac.in/id/eprint/2419

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