TY - JOUR AU - G, Nagappan A AU - M, Krishnaveni AU - T, Monika AU - S, Thillaivanan AU - G, Selvamoorthy PY - 2021/09/29 Y2 - 2024/03/19 TI - A molecular docking study of SARS-CoV-2 main protease against phytochemicals of Siddha Medicinal herb Vilvam (Aegle marmelos) JF - International Journal of Ayurvedic Medicine JA - IJAM VL - 12 IS - 3 SE - Research Articles DO - 10.47552/ijam.v12i3.2138 UR - https://ijam.co.in/index.php/ijam/article/view/2138 SP - 506-512 AB - <p>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 <em>Aegle marmelos</em> (<em>Vilvam</em>), 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 <em>Aegle marmelos </em>(<em>Vilvam</em>) 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 <em>Aegle marmelos leaves</em> 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.<span class="Apple-converted-space">&nbsp;</span></p> ER -