The three dimensional crystal structure of the selected three target proteins viz. Mpro (PDB ID: 5R82), SARS-CoV-2 Spike protein (PDB ID: 6VYB), and host entry receptor ACE-2 (PDB ID: 1R42) (data of homology modelled structure of RdRp was shown as supplementary) were retrieved from the RCSB Protein Data Bank ( To minimize energy, the predicted structures were refined by removing the water molecules and co-crystal ligands of the target proteins. Finally, it was used for molecular docking simulation (Mir et al., 2016).

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