Virtual Screening Using POAP and ADMET Prediction

The geometry optimized compounds were subjected to Molecular docking with SARS-CoV-2 Spike glycoprotein. In the docking process, the ligands were considered as flexible and protein was considered as rigid body. The Grid box was prepared based on the active site residues as inferred from earlier ligand co-crystallized complex of spike protein and P2RANK based binding pocket prediction. For the docking process, an exhaustiveness value of 100 was fixed in Vina. The resulting Protein-ligand complexes were analyzed for intermolecular interactions using PLIP tool (104). The top-ranking ligands were subjected to ADMET profiling using pKCSM server (105).