© 2020 Elsevier B.V.Three quinoxaline-based heterocycles namely, 6-methyl-2,3-diphenylquinoxaline (Q-CH3), 6-nitro-2,3-diphenylquinoxaline (Q-NO2) and 2,3-diphenylquinoxaline (Q-H) were evaluated as inhibitor for mild steel (MS) in 1 M HCl. Inhibition effectiveness of the Q-H, Q-CH3 and Q-NO2 tested using different computational simulations and experimental methods. Results showed that inhibition effectiveness of Q-H, Q-CH3 and Q-NO2increases with their concentration. Polarization results showed that Q-H, Q-CH3 and Q-NO2displayed anodic-type behaviour. Inhibition efficiencies of Q-H, Q-CH3 and Q-NO2 followed the order: 87.6% (Q-NO2) < 90.2% (Q-CH3)< 92.4%(Q-H) for Q-CH3. Presence of both electron withdrawing (-NO2) and donating (-CH3) substituents decrease the inhibition efficiency as compared to the parent compound however in decrease in protection power is more prominent in the presence of –NO2 substituent. Q-H, Q-CH3 and Q-NO2inhibit corrosion by adsorbing on MS surface and their adsorption mode followed Langmuir adsorption isotherm. Adsorption of Q-H, Q-CH3 and Q-NO2 on metallic surface reinforced with SEM-EDS and UV-visible studies of MS surfaces. Interaction mechanism of Q-H, Q-CH3 and Q-NO2with MS surface and their mode of adsorption was studies using DFT and MD (MD) simulations, respectively. Negative sign of adsorption energies (Eads) for Q-H, Q-CH3 and Q-NO2suggested that they adsorb spontaneously over MS surface.