<p>Cervical cancer continues to be a major cause of cancer mortality among women globally, primarily because of continued infection with high-risk human papillomavirus (HPV) types In this research, 4-chlorochalcone was act as a potential inhibitor to treat cervical cancer using both spectroscopic and computational methods. Molecular geometry and electronic properties were determined by FT-IR, Raman, and UV–Vis spectroscopy, along with quantum chemical descriptors such as HOMO–LUMO energy gap, chemical hardness, softness, chemical potential, electronegativity, and electrophilicity, and reported to exhibit excellent chemical stability and reactivity. Molecular docking experiments with HPV E6 and E7 oncogenic proteins showed strong binding affinities, which were also validated by non-bonded interaction profiling and molecular dynamics simulations, validating the stability and selectivity of the ligand–protein complexes at longer timescales. Overall, these results reveal 4-chlorochalcone as a lead compound in cervical cancer therapy and provide a computational rationale for further experimental validation and drug development.</p>