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<p>A novel functionalized quinoline derivative, (E)-N’-(7,7-dimethyl-2-oxo-4-phenyl-2,3,4,6,7,8-hexahydroquinazole-5(1&#xa0;H)-ylidene) isonicotinohydrazide, is developed and produced for potential therapeutic and nonlinear optical (NLO) uses. The structural elucidation is supported by FT-IR, UV-vis, NMR, and mass spectrometry, and the results are supported by DFT calculations at the B3LYP/6-31G(d, p) level. AIM analysis is used to analyze intramolecular interactions. NLO investigations indicate significant hyperpolarizability (β = 5.498 × 10⁻³⁰ esu), with values higher than those of urea. Frontier Molecular Orbital, MEP, and TD-DFT simulations in solvents yield a band gap of 3.80&#xa0;eV, which has excellent electrical and optical properties. The NBO and Fukui analyses reveal stable donor-acceptor interactions and reactive regions. The SwissADME examination validated drug-likeness, and molecular docking revealed efficient interaction with tuberculosis target proteins, indicating anti-TB activity. These findings suggest that the compound not only possesses promising electronic characteristics but also demonstrates potential therapeutic applications. Overall, the molecule combines high biological activity with improved NLO responsiveness, making it a viable option for both therapeutic and photonic applications.</p>

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Spectroscopic characterization, DFT analysis, and molecular docking studies of a novel quinoline-based isonicotinohydrazide derivative

  • 期刊论文

  • 发表日期：

    2026年1月28日

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  • R. T. Usha,
  • A. Prabakaran,
  • S. Sivakumar,
  • H. Thajudeen,
  • V. S. Jamal Ahamed,
  • M. I. Abdul Bazith,
  • Omar M. Al-Dossary,
  • Leda G. Bousiakou,
  • Noureddine Issaoui

摘要

A novel functionalized quinoline derivative, (E)-N’-(7,7-dimethyl-2-oxo-4-phenyl-2,3,4,6,7,8-hexahydroquinazole-5(1 H)-ylidene) isonicotinohydrazide, is developed and produced for potential therapeutic and nonlinear optical (NLO) uses. The structural elucidation is supported by FT-IR, UV-vis, NMR, and mass spectrometry, and the results are supported by DFT calculations at the B3LYP/6-31G(d, p) level. AIM analysis is used to analyze intramolecular interactions. NLO investigations indicate significant hyperpolarizability (β = 5.498 × 10⁻³⁰ esu), with values higher than those of urea. Frontier Molecular Orbital, MEP, and TD-DFT simulations in solvents yield a band gap of 3.80 eV, which has excellent electrical and optical properties. The NBO and Fukui analyses reveal stable donor-acceptor interactions and reactive regions. The SwissADME examination validated drug-likeness, and molecular docking revealed efficient interaction with tuberculosis target proteins, indicating anti-TB activity. These findings suggest that the compound not only possesses promising electronic characteristics but also demonstrates potential therapeutic applications. Overall, the molecule combines high biological activity with improved NLO responsiveness, making it a viable option for both therapeutic and photonic applications.