In-Silico Study of Silymarin Against Spike Glycoprotein of Coronavirus

Abstract

This study show the molecular docking study of Silymarin with spike glycoprotein using computational tools like PyRx, PyMOL, Discovery studio , ADME analysis and iMODS simulation server. Spike glycoprotein of coronavirus selected and downloaded from data bank of protein RCSD in pdb format and has PDB ID 5XLR. Silymarin 3D structure file downloaded in SDF format from PubChem. PyRx computational tool provide the binding energies in different orientation between ligand and protein. Docked picture viewed and saved using discovery studio. The SwissADME website is a tool for evaluating the pharmacokinetics, drug-likeness, and medicinal chemistry friendliness of tiny compounds over the internet. ADME analysis is based on Lipinski's criteria. Lastly computational approach is done using iMODS server for molecular simulation to check conformational changes and fluctuation in protein and ligand complex.