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

Abstract

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