Fig. 9.

Simulation results of W. somnifera lead phytochemical targeting TMPRSS2 protein. Plot of molecular dynamic simulation trajectories of Human TMPRSS2 protein and protein-ligand complexes during 10 ns simulation. A The root mean square deviation (RMSD) of solvated Human TMPRSS2 protein and TMPRSS2-Camostat mesylate and TMPRSS2-rutin complex during 10 ns molecular dynamics simulation. B The root mean square fluctuation (RMSF) values of solvated Human TMPRSS2 protein and TMPRSS2-Camostat mesylate and TMPRSS2- rutin complex plotted against residue numbers. C Plot of solvent accessible surface area (SASA) during 10 ns molecular dynamics simulation of Human TMPRSS2 protein and TMPRSS2- Camostat mesylate and TMPRSS2- rutin complex. D Plot of radius of gyration (Rg) during 10 ns molecular dynamics simulation of Human TMPRSS2 protein and TMPRSS2-Camostat mesylate and TMPRSS2- rutin complex. E Plot of number of hydrogen bond in the Human TMPRSS2 protein in unbound state and bound with Camostat mesylate and rutin. F Plot of number of hydrogen bonds formed between TMPRSS2 and Camostat mesylate along with TMPRSS2 and rutin. Unbound protein parameters are depicted in black color. Parameters for TMPRSS2- Camostat mesylate complex and TMPRSS2- rutin are represented in red and green color respectively