Aluminum–silicon alloys have become a preferred option in the automotive and aerospace industries thanks to their fault-tolerant process ability and reasonable static characteristics at relatively affordable costs. This study aimed to investigate the use of favipiravir (FAV) drug as a biocompatible and eco-friendly inhibitor to protect aluminum alloy (AlSi) surface in an aggressive acid environment (1.0 M HCl). The electrochemical measurements declare that FAV is categorized as an inhibitor of mixed type with a cathodic effect. At 100 ppm, FAV had the highest inhibitory efficiency (96.45%). FAV is associated with lower double-layer capacitance values and more excellent charge-transfer resistance. These results show that AlSi corrosion in 1.0 M HCl is reduced in the presence of FAV. The Langmuir model is well-suited to the FAV adsorption behavior (R2≈ 1). Chemisorption is the primary adsorption in this environment. The theoretical calculation studies corrosion inhibitors' molecular structure and behavior. Different quantum chemical properties of the FAV have been calculated, including energy difference (ΔE), softness, global hardness, and energy of back-donation depending on the highest occupied and lowest unoccupied molecular orbitals. In addition, Mulliken and Fukui’s population analysis and the Molecular Electrostatic Potential map represent the electron distribution and the molecule’s active centers. Experimental findings and quantum chemical computations matched, and FAV is recommended as a green corrosion inhibitor.