Abstract

The compound 6-Methoxy-8-Nitroquinolinium Picrate was synthesized and characterized using FT-IR, FT-Raman, and UV–Vis spectroscopic techniques. Vibrational wavenumbers were calculated and compared with experimental values, while UV–Vis analysis revealed electronic transitions within the molecule. Frontier molecular orbitals, molecular electrostatic potential surface, Mulliken atomic charge distribution, and Natural bond orbitals analyses confirmed the molecule's bioactivity and validated the intramolecular charge transfer within the molecule. Antibacterial testing exhibited activity against Klebsiella pneumoniae, while in vitro cytotoxicity experiments demonstrated higher inhibition of A549 cancer cell lines compared to HeLa cell lines. Molecular docking supported the in vitro cytotoxicity findings, suggesting the potential for developing new lung cancer treatments based on this research.

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