Table 3.
Analysis of MD trajectories for RMSD, RMSF, Rg and hydrogen bonding interactions of TMPRSS2 with inhibitors of 500 ns.
| Sr. No. |
MD Properties of TMPRSS2 | TMPRSS2 | TMPRSS2- Camostat mesylate | TMPRSS2- Nafamostat | TMPRSS2- Bromhexine hydrochloride |
|---|---|---|---|---|---|
| 1 | Root Mean Square Deviation (RMSD) (nm) | 0.455 ± 0.03 | 0.410 ± 0.05 | 0.447 ± 0.07 | 0.352 ± 0.09 |
| 2 | Root Mean Square Fluctuation (RMSF) (nm) | 0.132 ± 0.06 | 0.180 ± 0.09 | 0.243 ± 0.12 | 0.195 ± 0.09 |
| 3 | Radius of gyration (Rg) | 2.264 ± 0.02 | 2.268 ± 0.02 | 2.280 ± 0.02 | 2.280 ± 0.02 |
| 4 | Hydrogen Bond with water | 710 | 694 | 732 | 708 |