DFT computational cost of large proteins is challenging and prohibitive. To overcome the computational barrier of applying DFT with the limited computational cost available, and to enable us to look at the electronic factors, we will simulate the chosen drugs' influence on the Spike protein of SARS-CoV-2, which was recently identified as the beta-sheet sequence (𝛽6) that contains the topmost of the communicating protein strand SARS-CoV-2 that binds to a selected protein strand of ACE2 .