Computational and experimental studies supporting the anti-breast cancer potential of N-hydroxyphthalimide

Abstract

Breast cancer remains a major health challenge, creating a need for safer and more effective therapeutic agents. Therefore, the present study explores the structural, spectroscopic, and anti-breast cancer potential of N-Hydroxyphthalimide (NHP) using combined computational and experimental approaches. The molecular structure was optimized, and vibrational modes, electronic transitions, reactive sites, atomic charges, and frontier molecular orbitals (FMOs) were examined using density functional theory (DFT). Theoretical infrared, Raman, and UV-visible spectra exhibited good contract with experimental data. Hirshfeld surface investigation further clarified the nature of interactions and molecular bonding. In silico ADMET and Physicochemical profiling indicated favourable drug-likeness and bioavailability for NHP. Molecular docking studies revealed significant binding affinities against four breast cancer related proteins, with the highest binding affinity observed for 7KBS (-7.1 kcal/mol). Molecular dynamics (MD) simulations were run for 100 ns in order to verify the stability of the 7KBS-NHP complex. In vitro cytotoxicity assays using the MTT method demonstrated strong activity of NHP against MCF-7 and MDA-MB-231 cell lines, with IC₅₀ values of 14.50 µg/mL and 16.90 µg/mL, respectively.