Herein, we report the using of atenolol drug as a green corrosion inhibitor for zinc metal. Corrosion inhibitory effect of atenolol on zinc in 1M HCl was explored using the gravimetric method. The findings revealed that atenolol inhibited zinc corrosion in HCl solution and corrosion rate decreased with increasing the atenolol concentration. The optimum surface coverage was determined as 0.93 at 500 ppm atenolol concentration. Chemical computations were exploited to determine the electronic characteristics of atenolol such as highest occupied molecular orbital energy and lowest unoccupied molecular orbital energy (HOMO and LUMO, respectively). These important parameters obtained and elucidated which also confirmed the experimental findings. The findings (experimental and computational) demonstrated that the corrosion inhibition capacity increased with increasing the EHOMO value and decreasing the ELUMO value.