Table 3. The average mean value of MD trajectory.
|
System |
RMSD (Å) |
RMSF (Å) |
Rg (Å) |
SASA (nm2) |
Binding free energy (Kcal/mol) |
|
Apo |
1.43 |
1.22 |
23.35 |
14011.46 |
- |
|
Mpro-α-ketoamide |
1.28 |
1.14 |
22.37 |
14171.00 |
71.624 |
|
Mpro-amyrin |
1.51 |
1.21 |
22.40 |
14059.42 |
225.896 |
|
Mpro-lupeol |
1.66 |
1.35 |
22.47 |
14248.64 |
181.434 |
|
Mpro-luteolin |
1.98 |
1.28 |
22.31 |
14263.55 |
51.063 |