Exploration Of 4-Hydroxy-3-Nitrocoumarin: Spectroscopic Insights, Quantum Chemical Analysis, Molecular Docking, And Biological Evaluation As A Potent Bioactive Compound

Abstract

The 4-Hydroxy-3-nitrocoumarin compound underwent comprehensive characterization using FT-IR, FT-Raman, and UV-Vis spectroscopy. Computed vibrational wavenumbers were aligned with experimental values, revealing π to π* and n to π* electronic transitions. Analysis of frontier molecular orbitals, Molecular electrostatic potential surface, Mulliken atomic charge distribution, and Natural bond orbitals corroborated the compound's bioactivity, showcasing intramolecular charge transfer from the methyl group to the nitro group. Antibacterial testing confirmed activity against Klebsiella pneumonia. In vitro cytotoxicity studies demonstrated a stronger inhibition of A549 cancer cell lines compared to HeLa cells. Molecular docking analysis further supported these cytotoxicity findings. This research offers promising avenues for designing new drugs targeting lung cancer treatment.