Fig. 7.

MM-GBSA analysis of the lead W. somnifera phytochemical complexed with the SARS-CoV-2 (Spike-glycoprotein and RdRp) and Human host (CD26 and TMPRSS2) test proteins. The graph represents the contribution of different types of interaction energy and the algebraic sum of the total energy of the ligand-protein complex. The total binding free energy involves different types of interactions (coulomb, covalent, lipo (lipophilic), Hbond (hydrogen bond), SolvGB (generalized born electrostatic solvation energy), vdW (Van deer Waals), and packaging interactions). A Binding free energies of CD26 and Quercetin-3-rutinoside-7-glucoside complex. B Binding free energies of TMPRSS2 and Rutin complex. C Binding free energies of RdRp and Quercetin-3-rutinoside-7-glucoside complex. D Binding free energies of Spike-protein and Galactitol complex