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The 6-Methoxy-8-nitroquinoline hydrogen sulfate (6M8NQHS) molecule has been studied using density functional theory (DFT) with thorough and accurate vibrational and spectroscopic investigations, as well as experimental validation. FT-IR, FT-Raman, and UV-Vis spectroscopy techniques were used to characterize the synthesized 6M8NQHS sample. The optimized molecular structure and harmonic vibrational frequencies of the molecule were calculated using DFT/B3LYP method with a LANL2DZ basis set using the Gaussian 09 program. The computed and experimental vibrational wavenumbers were assigned. The UV-Vis spectrum absorption spectrum of the molecule was observed in the liquid phase (acetone) and also simulated, which shows the π to π* and n to π* electronic transitions of the molecule. Frontier molecular orbital research reveals the molecule’s molecular reactivity and kinetic stability. The molecule’s reactive site is confirmed by the Mulliken atomic charge distribution and molecular electrostatic potential surface analysis. The bioactivity of the molecule was demonstrated by the natural bond orbital analysis. Molecular docking analysis confirms that the 6M8NQHS molecule inhibits the action of human p38a Mitogen-activated protein kinase 14, which is linked to cervical cancer. In addition, the MTT assay was used to determine the in vitro cytotoxicity of the 6M8NQHS molecule against human cervical cancer cell lines (ME180) and human breast cancer cell lines (MDA MB 231), demonstrating that the title molecule inhibits the cervical cancer cell lines more than breast cancer cell lines. As a result, the current research paves the way for the creation of new drugs to treat cervical cancer.

polycyclic aromatic compounds

Synthesis, Spectroscopic Characterization, Molecular Docking and in Vitro Cytotoxicity Evaluation Studies on 6-Methoxy-8-Nitroquinoline Hydrogen Sulphate: A Novel Cervical Cancer Drug