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Updated: Jan 21, 2026

Facile Preparation of 4-Substituted Quinazoline Derivatives
Published on: February 15, 2016
Spectroscopic, quantum chemical, and antibacterial studies on novel push-pull chromophore
Rani Mariam Cherian1, C Ravikumar1
1Nanotechnology and Advanced Materials Research Centre, Department of Physics, CMS College, Kottayam 686 001, Kerala, India.
Abstract:
The title compound 3-(4-nitrophenyl)-3H-quinazolin-4-one (NPQ) was comprehensively characterized using FT-IR, Raman, and UV-vis spectroscopy. The compound was optimized in both solvent and gas phases using DFT/B3LYP method with 6-311++ G (d, p) as basis set. The calculated geometrical parameters and vibrational wavenumbers showed good agreement with the corresponding experimental results. Details about the charge density distribution and chemically reactive sites of the compound in both gas and solvent phase has been obtained by MEP mapping and Mulliken charge analysis. NBO analysis examines the unique charge transfer interactions inside the molecule. ELF and LOL investigations visualize localized and delocalized electrons in NPQ. The physical attributes ADMET (adsorption, distribution, metabolism, elimination, and toxicity) of the compound were calculated. The in vitro antibacterial activities of NPQ were studied and showed perceptible efficiency against E. coli and Pseudomonas aeruginosa. These experimental findings were supported with molecular docking studies which revealed strong binding energies and favorable interactions within the active site, suggesting a plausible mechanism for its antibacterial activity.
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