Table 2 Comparison of different parameters of docking of withaferin A onto DNA POL in pre- and post- MD simulated structures
Status | Pre-MD | Post-MD |
|---|---|---|
Binding energy | -8.84 Kcal/mol | -11.45 Kcal/mol |
H-Bond donors | 20 | 23 |
H-bond acceptors | 16 | 17 |
log P | 48.47 | 24.84 |
Molar refractivity | 535.3 | 295.09 |
ln (Vol) | 8.15 | 8.08 |