Our study focuses on enhancing the antioxidant potential of saffron petals extract (SPE) as a sustainable corrosion inhibitor for aluminium (Al) in a 3.5% NaCl solution. The phytochemical screening and antioxidant activity are identified. Various investigative methodologies, including experimental techniques such as Electrochemical Impedance Spectroscopy (EIS) and Potentiodynamic Polarization (PDP), were employed to evaluate the effectiveness of this compound in inhibiting corrosion. Computational analysis, involving Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations, were utilized to carry out a Theoretical study on the main constituents of SPE. The surface characteristics and composition of the corroded Al were examined using a combination of Scanning Electron Microscopy (SEM), Energy-Dispersive X-ray Spectroscopy (EDX) and Fourier Transform Infrared Spectroscopy (FT-IR). The Electrochemical results suggest that the effectiveness of the inhibitor was dependent on its concentration, reaching 95.11% at 500 ppm of SPE. The PDP indicates that mixed inhibition control effectively slowed down the corrosion of Al. Furthermore, the adsorption behaviour of SPE onto Al follows to the Langmuir isotherm model. SEM, EDX and FT-IR analyses further verified significant alterations in the surface morphology and roughness of Al and confirming the successful formation of a protective layer on the Al surface. Ultraviolet-Visible spectroscopy (UV-Vis) reveals evidence of interaction between Al and the SPE molecules. Computational studies substantiated these observations, demonstrating the reactivity and adsorption patterns of the evaluated major bioactive molecules of SPE on the Al surface. Display omitted •The experimental results confirmed the inhibition efficiency of SPE.•SPE demonstrated exceptional inhibitory performance over 24 hours of immersion.•SEM and FT-IR confirmed the formation of a protective layer by SPE and Al cations.•MD and DFT offered valuable insights into the adsorption of some SPE's molecules.