The current study modeled the binding interaction of the S protein and ACE2 in human bodies via molecular docking with some well-known repurposed antiviral medications, including natural products. We utilized two computational drug design methodologies to identify the origins of the The findings are solely computational analysis and need to be supported by additional clinical studies. Moreover, the results of both computational methods applied, and the simplifications assumed in the case of DFT application are consistent to a great extent.