A now-expired medication called isoprinosine was examined in NaOH (0.50 M) solutions as a potential novel inhibitor of aluminum corrosion. The inhibitory effectiveness of the isoprinosine compounds was examined utilizing different electrochemical tests (open circuit potential OCP, potentiodynamic polarization and electrochemical impedance spectroscopy EIS), surface examination and quantum calculations. Increases in isoprinosine concentration were seen to increase the inhibitory efficacy. It was discovered that the inhibitory action, which results in the inhibition of charge and mass transfer and protects the aluminum against harmful ions, was brought on by isoprinosine molecules adhering to the aluminum surface. Additionally, the surface morphology of Al dissolved in a 0.50 M NaOH solution without and with the existence of an isoprinosine molecule was analyzed using SEM/EDX and AFM techniques. Utilizing the optimized geometric parameters of the ground state molecules, FMO simulations and additional studies were executed successfully utilizing the density functional theory (DFT/B3LYP/6-311++G(d,p)). Based on the expected energies for the molecular carriers of charge, HOMO and LUMO. Calculations are also done for the AIM charges, Fukui functions, AIM charges, and excitation energies. Furthermore, molecular dynamic was simulated to explore the corrosion inhibition efficiency and mechanism of inhibition. The computational results are in the same agreement with experimental results, showing that isoprinosine can inhibit the corrosion of aluminum in 0.5 M NaOH