Glutathione as a potent inhibitor against SARS CoV-2 Main protease (Mpro): Molecular docking and dynamics simulations

The emergence of a zoonotic pathogen causing disease entitled as novel coronavirus disease 2019 (COVID-19) which keeps rapid spreading and has become a pandemic threat for the entire world. Right now no medications are approved for coronaviral infection, albeit some of the medications have been attempted. Chloroquine, hydroxychloroquine, remdesivir, favipiravir, lopinavir and ritonavir are broadly used for the treatment of COVID-19. To study the interactions of glutathione with COVID-19 main protease and spike glycoprotein, computational approaches like molecular docking and molecular dynamics (MD) simulation studies are explored. The ligand-receptor interactions of glutathione-Mpro (PDB: 6LU7) and glutathione-spike glycoprotein (PDB: 6VSB) complexes were explored by using molecular docking tools. Further glutathione-Mpro complex was subjected to MD simulation study. MD simulation results shows the protein stability by exploring the RMSD and RMSF of the protein. The MD simulation also shows ligand-protein interactions as well as ligand properties. The present study concludes that glutathione shows better interactions with COVID-19 main protease in comparison to the above mentioned drugs which were used for the treatment of SARS-CoV-2.