Fig. 1.
Fig. 2.
Fig. 3.
Fig. 4.
Fig. 5.
Fig. 6.
The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) computed energy components_
| Energy components | Values (kJ/mol) |
|---|---|
| van der Waals energy | −238.144 ± 15.134 |
| Electrostatic energy | −17.868 ± 5.685 |
| Polar solvation energy | 65.878 ± 10.659 |
| SASA energy | −17.349 ± 1.177 |
| Binding energy | −207.483 ± 15.414 |
Average MD simulation parameters_
| Parameter | Control | Pipoxide chlorohydrin |
|---|---|---|
| Backbone RMSD | 0.38566 ± 0.04087 | 0.33465 ± 0.01483 |
| Ligand RMSD | 0.6465 ± 0.10423 | |
| Complex RMSD | 0.33977 ± 0.01469 | |
| RMSF | 0.15901 ± 0.06542 | 0.122 ± 0.04224 |
| Radius of gyration | 1.98671 ± 0.01127 | 1.98117 ± 0.01406 |
| SASA | 142.80578 ± 3.86427 | 144.61529 ± 3.2153 |