A molecular docking study of SARS-CoV-2 main protease against phytochemicals of Siddha Medicinal herb Vilvam (Aegle marmelos)

Background: In December of 2019, mysterious pneumonia was reported. A novel coronavirus (nCoV) identified as the causative agent for this pneumonia; it is now known 2. This pandemic has caused widespread alarm around world. Now, countries world are preparing third and fourth waves COVID-19. Objective: research aims to conduct Silico computational studies phytoconstituents in leaf extracts Siddha medicinal herb Aegle marmelos (Vilvam), which commonly used treatment viral fever respiratory infectious diseases may be effective against current disease. Methodology: molecular docking analysis performed all active compounds present (Vilvam) with potential targets SARS-CoV-2 Main Protease (PDB ID: 7JQ5). The ligand structures were prepared optimized by AutoDockTools. sites study using Autodock Vina compounds. inhibitor compound MPI8 bound inSARS-CoV-2 main protease Protein-Ligand complex 7JQ5) considered reference molecule study. Results: Molecular 14 bioactive phytochemicals from leaves carried out towards site protein interactions these comparatively analyzed protein-ligand These exhibited residues enumerating their differential inhibition potency. Conclusion: Further clinical trials needed whether can implemented effectively treat manage