The Inhibitory Effect of Some Natural Bioactive D-Glucopyranoside Derivatives against SARS-CoV-2 Main Protease (Mpro) and Spike Protease (Spro)

Outbreak of coronavirus seems to have exacerbated across the globe, but drugs not been discovered till now. Due having antiviral activity D-glucopyranoside derivatives, this study was designed examine as inhibitor by in sillico against main protease (Mpro) and Spike (Spro) SARS-CoV-2. First, these derivatives were optimised Density Functional Theory (DFT). The observation monitored molecular docking tools calculating binding affinities. Afterwards, ligand interaction with protein accounted for selecting how bind active sites protein. Next, root means square deviation (RMSD) mean fluctuation (RMSF) illustrated determining stability docked complex. Finally, AMDET properties calculated well Lipisinki rule. All derivates showed a affinity more than -6.0 kcal/mol while 2, 3, 9 best-bonded scoring Mpro Spro. In addition, chemical descriptors supportive an inhibitor, rule satisfied maximum molecules drug. Besides, may be predicted that they are non-carcinogenic low toxic both aquatic non-aquatic species.