In general, molecular modelling is implemented as an essential tool for the prediction of drug–macromolecule interaction. This technique helps to enhance the success rate of an experiment and cuts down the experimental cost. Hence, the molecular docking study can help to analyse the possible binding pose of a small molecule on the active site of a macromolecule. Here we used molecular docking to screen some biologically active spice molecules with the SARS-CoV-2 RBD Spro and SARS-Cov-2 Mpro. The molecule with the highest binding affinity to RBD Spro and Mpro was subjected to MD simulation for further validation.