Table 1 XP Docking scores and Binding energies of LPKC with natural compounds
Complex | XP Glide Score | Prime/MM-GBSA binding-free energy (dG)(kcal/mol) (BeforeMDS/After MDS) |
|---|---|---|
Withaferin A-LPKC complex | -6.01 | -28.47/-17.97 |
Withanone-LPKC complex | -6.41 | -22.57/-18.31 |