The amino acid L-histidine, which has an imidazole ring, was investigated as a corrosion inhibitor for AISI 1018 carbon steel in chloride solution based on the effectiveness of inhibitors containing imidazole in their composition. A neutral environment was chosen for this study due to the scarcity of research on this amino acid in this environment type. Concentrations of 250, 500, and 1000 ppm were evaluated. Various methods were used to determine inhibition effectiveness, including mass loss, open circuit potential, linear potentiodynamic polarization, and electrochemical impedance spectroscopy. For mass loss, the inhibition efficiency varied from 83 to 88% according to the increase in concentration. For the electrochemical tests, the efficiency variation ranged from 62 to 90% with increasing amino acid concentration. Furthermore, a simulation analysis using quantum chemical calculations within the scope of Density Functional Theory (DFT) revealed that histidine’s nucleophilic character is crucial for its corrosion inhibitory capacity in an aqueous medium at pH 7. The inhibition efficiency increased with increasing concentration in a neutral medium, following the Langmuir isotherm for the adsorption of L-histidine. Additional studies were carried out using Fourier transform infrared spectroscopy (FTIR) and thermogravimetry (TGA). Analysis of the substrate surface by scanning electron microscopy (SEM) showed greater preservation with the addition of L-histidine, confirming its adsorption on the steel. Atomic Force Microscopy (AFM) also demonstrated an improvement in surface roughness in the presence of amino acids compared to the medium without an inhibitor.